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N#Cc1cn(C(=O)COc2ccccc2N2CCCC2)c2ccccc12
N#Cc1cn(C(=O)COc2ccccc2N2CCCC2)c2ccccc12
Optimized 10
N#Cc1cn(C(=O)COc2ccccc2N2CCC(=O)C2)c2ccccc12
C21H17N3O3
MolWeight359.39
TPSA75.33
logP3.01
QED0.72
SAscore2.57
Similarity0.77
N#Cc1cn(C(=O)c2ccccc2OCCN2CCCC2)c2ccccc12
C22H21N3O2
MolWeight359.43
TPSA58.26
logP3.68
QED0.7
SAscore2.29
Similarity0.67
Cc1cn(C(=O)COc2ccccc2N2CCN(C)CC2)c2ccccc12
C22H25N3O2
MolWeight363.46
TPSA37.71
logP3.42
QED0.71
SAscore2.24
Similarity0.66
N#Cc1cn(C(=O)COc2ccccc2N2CCCC2)ccc2ccc1s2
C21H19N3O2S
MolWeight377.47
TPSA58.26
logP4.46
QED0.67
SAscore3.65
Similarity0.65
N#CC1=CC=CN(C(=O)COc2ccccc2N2CCCC2)C=C1C#N
C20H18N4O2
MolWeight346.39
TPSA80.36
logP2.88
QED0.84
SAscore3.11
Similarity0.56
N#Cc1cn(C(=O)CCN2CCCc3ccccc3C2=O)c2ccccc12
C22H19N3O2
MolWeight357.41
TPSA66.1
logP3.63
QED0.72
SAscore2.48
Similarity0.56
N#CCCc1ccccc1OCCOCC(=O)n1cc(C#N)c2ccccc21
C22H19N3O3
MolWeight373.41
TPSA88.04
logP3.71
QED0.56
SAscore2.61
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
N#C[C@@H]1CCCN1c1ccccc1OCC(=O)N1C=Cc2ccccc2C1
C22H21N3O2
MolWeight359.43
TPSA56.57
logP3.57
QED0.84
SAscore3.25
Similarity0.49
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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--
???