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Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
Optimized 10
Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)CCO2
C15H16N2O4
MolWeight288.3
TPSA75.71
logP0.64
QED0.77
SAscore2.94
Similarity0.58
CCc1cc2c(cc1OC)CN(C1CCC(=O)NC1=O)C2=O
C16H18N2O4
MolWeight302.33
TPSA75.71
logP1.02
QED0.85
SAscore2.95
Similarity0.5
Cc1cccc2c1N(C1CCC(=O)NC1=O)CCCC(=O)N2
C16H19N3O3
MolWeight301.35
TPSA78.51
logP1.34
QED0.77
SAscore3.03
Similarity0.49
Nc1cccc2c1C(=O)N(C1CCC(=O)N1c1ccc(O)cc1)C2
C18H17N3O3
MolWeight323.35
TPSA86.87
logP2.08
QED0.83
SAscore3.1
Similarity0.48
O=Cc1cccc2c1C(=O)N(C1CCC(=O)NCC1Cl)C2
C15H15ClN2O3
MolWeight306.75
TPSA66.48
logP1.34
QED0.66
SAscore3.77
Similarity0.47
C[C@H]1C(=O)N([C@@H]2CCCC(=O)NC2)C(=O)c2c(N)cccc21
C16H19N3O3
MolWeight301.35
TPSA92.5
logP1.02
QED0.6
SAscore3.55
Similarity0.44
Nc1ccccc1[C@H](O)CN1CCN([C@H]2CCC(=O)NC2=O)C1
C16H22N4O3
MolWeight318.38
TPSA98.9
logP-0.32
QED0.52
SAscore3.43
Similarity0.42
O=Cc1cccc2c1C(=O)N(C1CCC(O)=NC1=O)CC2
C15H14N2O4
MolWeight286.29
TPSA87.04
logP1.14
QED0.83
SAscore3.56
Similarity0.42
C#Cc1cccc2c1CCCN2C(=O)C1CCC(=O)NC1=O
C17H16N2O3
MolWeight296.33
TPSA66.48
logP1.0
QED0.48
SAscore3.31
Similarity0.37
Cc1cccc(C2(O)CN(C(=O)C3CCC(=O)NC3=O)C2)c1
C16H18N2O4
MolWeight302.33
TPSA86.71
logP0.08
QED0.6
SAscore3.12
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)259.26
???
Molecular Refractivity (MR)66.9
???
Volume225
???
Density1.152
???
pKa8.977
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.053
???
Stereo Centers1
???
TPSA92.5
???
logS-3.178
???
logP0.03
???
Medicinal Chemistry
QED0.549
???
SAscore2.978
???
SCscore3.692
???
Fsp30.308
???
NPscore0.214
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.259
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB38.839%
???
VD1.193
???
BBB Penetration+
???
Fu73.488%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.608
???
T1/20.011
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.392
???
IGC50-0.022
???
LC50FM3.559
???
LC50DM9.425
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???