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CN(CC=Cc1ccccc1)Cc1cccc2ccccc12
CN(CC=Cc1ccccc1)Cc1cccc2ccccc12
Optimized 10
CN(CC=Cc1ccccc1)Cc1nccc2ccccc12
C20H20N2
MolWeight288.16
TPSA16.13
logP4.31
QED0.69
SAscore2.18
Similarity0.73
CN(CC=Cc1ccccc1)CC(O)=Nc1cccc2ccccc12
C22H22N2O
MolWeight330.17
TPSA35.83
logP5.07
QED0.51
SAscore2.45
Similarity0.72
CN(CC=Cc1ccccc1)Cc1ccccc1N(C)Cc1cccc2ccccc12
C29H30N2
MolWeight406.24
TPSA6.48
logP6.09
QED0.32
SAscore2.3
Similarity0.71
CN(CC=Cc1ccccc1)CC(O)=NS(=O)(=O)Cc1cccc2ccccc12
C23H24N2O3S
MolWeight408.15
TPSA69.97
logP3.89
QED0.45
SAscore2.73
Similarity0.7
CN(CC=Cc1ccccc1)Cc1cccc2c1[nH]c(=O)c1ccccc12
C24H22N2O
MolWeight354.17
TPSA36.1
logP4.59
QED0.52
SAscore2.29
Similarity0.69
CN(CC=Cc1ccccc1)C(=O)CNc1cccc2ccccc12
C22H22N2O
MolWeight330.17
TPSA32.34
logP4.32
QED0.73
SAscore2.13
Similarity0.68
CN(CC=Cc1ccccc1)Cc1ccccccccc1OCO
C22H25NO2
MolWeight335.19
TPSA32.7
logP3.96
QED0.77
SAscore2.54
Similarity0.62
CN(CC=Cc1ccccc1)Cc1ccccc1S(=O)(=O)Nc1ccccc1
C23H24N2O2S
MolWeight392.16
TPSA49.41
logP4.45
QED0.61
SAscore2.15
Similarity0.62
CN(CC=Cc1ccccc1)Cc1ccccc1C1=CC2=CC=C1C2
C24H23N
MolWeight325.18
TPSA3.24
logP5.47
QED0.68
SAscore3.55
Similarity0.62
CN(CC=Cc1ccccc1)Cc1ccccc1N(C)C(=O)c1ccccc1C(N)=O
C26H27N3O2
MolWeight413.21
TPSA66.64
logP3.68
QED0.6
SAscore2.4
Similarity0.58
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)287.41
???
Molecular Refractivity (MR)95.758
???
Volume285
???
Density1.008
???
pKa6.309
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot5
???
nRing3
???
MaxRing10
???
nHet1
???
fChar0
???
nRig18
???
Flexibility0.278
???
Stereo Centers0
???
TPSA3.24
???
logS-5.265
???
logP4.985
???
Medicinal Chemistry
QED0.639
???
SAscore1.929
???
SCscore3.181
???
Fsp30.143
???
NPscore-0.555
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.533
???
MDCK Permeability3.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.008%
???
VD7.633
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.52
???
T1/20.334
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors3.024
???
IGC502.156
???
LC50FM6.095
???
LC50DM9.14
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???