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CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
Optimized 10
CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc2c1=O
C23H27N3O3
MolWeight393.21
TPSA64.43
logP3.09
QED0.59
SAscore2.19
Similarity0.83
CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccccc21
C21H27N3O
MolWeight337.22
TPSA30.29
logP3.98
QED0.62
SAscore2.0
Similarity0.82
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)=NNc2ccccc21
C22H28N4O2
MolWeight380.22
TPSA57.17
logP3.58
QED0.76
SAscore2.62
Similarity0.64
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)=NCc2ccccc21
C23H29N3O2
MolWeight379.23
TPSA45.14
logP3.38
QED0.7
SAscore2.53
Similarity0.64
CCN(CC)CCn1ccnc(Cc2ccc(OC)cc2)c1=O
C18H25N3O2
MolWeight315.19
TPSA47.36
logP2.01
QED0.75
SAscore2.31
Similarity0.61
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)c2ccccc21
C22H28N2O2
MolWeight352.22
TPSA32.78
logP3.68
QED0.73
SAscore2.64
Similarity0.61
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)=Nc2ccccc2C12CC2
C25H31N3O2
MolWeight405.24
TPSA45.14
logP4.56
QED0.66
SAscore3.22
Similarity0.6
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)=Nc2ccccc2N1C(N)=O
C23H29N5O3
MolWeight423.23
TPSA91.47
logP3.0
QED0.71
SAscore2.92
Similarity0.59
CCN(CC)CCn1c(=O)c(CC(C)(C)C)nc2ccccc21
C19H29N3O
MolWeight315.23
TPSA38.13
logP3.64
QED0.82
SAscore2.37
Similarity0.59
CCN(CC)CCN1C(=O)C(Cc2ccc(OC)cc2)=Nc2ccccc2C12CCN2
C25H32N4O2
MolWeight420.25
TPSA57.17
logP3.72
QED0.71
SAscore3.83
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)365.48
???
Molecular Refractivity (MR)109.591
???
Volume350
???
Density1.044
???
pKa5.916
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot8
???
nRing3
???
MaxRing10
???
nHet5
???
fChar0
???
nRig18
???
Flexibility0.444
???
Stereo Centers0
???
TPSA47.36
???
logS-5.102
???
logP3.338
???
Medicinal Chemistry
QED0.614
???
SAscore2.139
???
SCscore4.054
???
Fsp30.364
???
NPscore-1.152
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.93
???
MDCK Permeability-1.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.832%
???
VD4.844
???
BBB Penetration+
???
Fu11.330%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL0.59
???
T1/20.01
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.62
???
IGC502.406
???
LC50FM5.1
???
LC50DM6.758
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???