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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
Optimized 10
COc1ccc(N(C)c2nc(C)nc3ccccc23)cn1
C16H16N4O
MolWeight280.13
TPSA51.14
logP3.4
QED0.74
SAscore2.32
Similarity0.71
COc1ccc(N(C)c2nc(C)nc3c2-c2ccccc2CC3)cc1
C21H21N3O
MolWeight331.17
TPSA38.25
logP4.13
QED0.72
SAscore2.43
Similarity0.65
COc1ccc(N(C)c2nc(C)nc(-c3ccccc3)n2)cc1
C18H18N4O
MolWeight306.15
TPSA51.14
logP3.63
QED0.74
SAscore2.08
Similarity0.64
COc1ccc(N(C)c2nc(C)nc(C)c2-c2nncc3ccccc23)cc1
C22H21N5O
MolWeight371.17
TPSA64.03
logP3.96
QED0.53
SAscore2.58
Similarity0.63
COc1ccc(N(C)c2nc(C)ncnc3ccccc3n(C)c2=O)cc1
C20H21N5O2
MolWeight363.17
TPSA73.14
logP2.73
QED0.71
SAscore2.8
Similarity0.62
CN=C(N=C(C)N=CN(C)c1ccc(OC)cc1)N(C)c1nc(C)nc2ccccc12
C23H27N7O
MolWeight417.23
TPSA78.57
logP3.32
QED0.47
SAscore3.35
Similarity0.62
COc1ccc(N(C)c2nc(C)nc(C)c2-c2nc3ccccc3oc2=O)cc1
C22H20N4O3
MolWeight388.15
TPSA81.35
logP3.68
QED0.52
SAscore2.59
Similarity0.61
COc1ccc(N(C)c2nnc(C)n2-c2nc(C)nc3ccccc3c2=NO)cc1
C21H21N7O2
MolWeight403.18
TPSA101.55
logP2.84
QED0.41
SAscore2.9
Similarity0.61
COc1ccc(N(C)c2nc(C)nc(C)c2-c2ccco2)cc1
C18H19N3O2
MolWeight309.15
TPSA51.39
logP3.54
QED0.73
SAscore2.44
Similarity0.6
COc1ccc(N(C)c2nc(C)ncc2C(C)=Nc2ccccc2)cc1
C21H22N4O
MolWeight346.18
TPSA50.61
logP4.31
QED0.63
SAscore2.51
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)279.34
???
Molecular Refractivity (MR)85.332
???
Volume260
???
Density1.074
???
pKa6.127
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot3
???
nRing3
???
MaxRing10
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.176
???
Stereo Centers0
???
TPSA38.25
???
logS-5.076
???
logP3.715
???
Medicinal Chemistry
QED0.732
???
SAscore2.007
???
SCscore3.206
???
Fsp30.176
???
NPscore-1.102
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.389
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.291%
???
VD5.554
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.091
???
T1/20.764
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.359
???
IGC502.105
???
LC50FM5.088
???
LC50DM8.903
???
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 Rule1 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---
???