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N#Cc1cn(C(=O)COc2ccccc2N2CCCC2)c2ccccc12
N#Cc1cn(C(=O)COc2ccccc2N2CCCC2)c2ccccc12
Optimized 10
N#Cc1cn(C(=O)COc2ccccc2C2CCCC2)c2ccccc12
C22H20N2O2
MolWeight344.41
TPSA55.02
logP4.89
QED0.68
SAscore2.36
Similarity0.71
Cc1cn(C(=O)COc2ccccc2N2CCN(C)CC2)c2ccccc12
C22H25N3O2
MolWeight363.46
TPSA37.71
logP3.42
QED0.71
SAscore2.24
Similarity0.66
N#Cc1cn(C(=O)c2ccccc2N2CCCCC2=O)c2ccccc12
C21H17N3O2
MolWeight343.39
TPSA66.1
logP3.72
QED0.71
SAscore2.38
Similarity0.61
Cc1cc(=O)n(-c2ccccc2OCC(=O)N2CCCC2)c2ccccc12
C22H22N2O3
MolWeight362.43
TPSA51.54
logP3.3
QED0.72
SAscore2.11
Similarity0.59
N#Cc1cn(C(=O)COc2nccn2-c2ccccc2)c2ccccc12
C20H14N4O2
MolWeight342.36
TPSA72.84
logP3.42
QED0.57
SAscore2.67
Similarity0.57
N#Cc1cn(C(=O)CCN2CCCc3ccccc3C2=O)c2ccccc12
C22H19N3O2
MolWeight357.41
TPSA66.1
logP3.63
QED0.72
SAscore2.48
Similarity0.56
N#Cc1cn(C(=O)c2ccccc2OC2CCOCC2)c2ccccc12
C21H18N2O3
MolWeight346.39
TPSA64.25
logP3.76
QED0.72
SAscore2.45
Similarity0.54
N#Cc1cn(CC(=O)Nc2ccccc2N2CCCC2)nc1-c1ccccc1
C22H21N5O
MolWeight371.44
TPSA73.95
logP3.66
QED0.74
SAscore2.23
Similarity0.53
Cc1nn(C(=O)COc2ccccc2N2CCCC2=O)c2ccccc12
C20H19N3O3
MolWeight349.39
TPSA64.43
logP3.19
QED0.73
SAscore2.29
Similarity0.51
Cc1cn(C(=O)COc2ccccc2N2CCC(O)CC2)cc1C#N
C19H21N3O3
MolWeight339.4
TPSA78.49
logP2.35
QED0.93
SAscore2.69
Similarity0.5
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)345.4
???
Molecular Refractivity (MR)100.663
???
Volume315
???
Density1.097
???
pKa5.352
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot4
???
nRing4
???
MaxRing9
???
nHet5
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA58.26
???
logS-6.225
???
logP3.832
???
Medicinal Chemistry
QED0.721
???
SAscore2.313
???
SCscore3.49
???
Fsp30.238
???
NPscore-1.38
???
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 Permeability1.109
???
MDCK Permeability-3.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.050%
???
VD1.856
???
BBB Penetration+
???
Fu0.909%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.756
???
T1/20.205
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.788
???
IGC501.972
???
LC50FM5.62
???
LC50DM8.231
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???