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Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
Optimized 10
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccccn3)cc2)n1
C21H18N4O
MolWeight342.15
TPSA52.83
logP3.57
QED0.55
SAscore2.18
Similarity0.73
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3c4ccccc4nn3C)cc2)n1
C24H21N5O
MolWeight395.17
TPSA57.76
logP3.96
QED0.44
SAscore2.49
Similarity0.72
Cn1cc(N)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
C20H18N4O
MolWeight330.15
TPSA65.96
logP3.88
QED0.62
SAscore2.21
Similarity0.71
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)c(F)c2F)n1
C25H18F2N4O
MolWeight428.14
TPSA52.83
logP5.11
QED0.37
SAscore2.54
Similarity0.7
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc4ccccc4c(=O)[nH]3)cc2)n1
C25H20N4O2
MolWeight408.16
TPSA72.8
logP3.88
QED0.46
SAscore2.43
Similarity0.7
Cn1cc(-c2ccncc2)c(-c2ccc(OCC3=CC=c4ccccc4=NN3)cc2)n1
C25H21N5O
MolWeight407.17
TPSA64.33
logP2.62
QED0.55
SAscore3.02
Similarity0.69
CN1NC(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)=Cc2ccccc21
C25H23N5O
MolWeight409.19
TPSA55.21
logP3.72
QED0.53
SAscore2.84
Similarity0.67
CN1C=C(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)Nc2ccccc21
C25H23N5O
MolWeight409.19
TPSA55.21
logP3.87
QED0.51
SAscore2.77
Similarity0.67
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccccc3-n3ccccc3=O)cc2)n1
C27H22N4O2
MolWeight434.17
TPSA61.94
logP4.11
QED0.38
SAscore2.45
Similarity0.66
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(=O)[nH]3)cc2)n1
C21H18N4O2
MolWeight358.14
TPSA72.8
logP2.69
QED0.59
SAscore2.46
Similarity0.65
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)392.46
???
Molecular Refractivity (MR)117.95
???
Volume355
???
Density1.106
???
pKa5.133
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot5
???
nRing5
???
MaxRing10
???
nHet5
???
fChar0
???
nRig28
???
Flexibility0.179
???
Stereo Centers0
???
TPSA52.83
???
logS-5.934
???
logP5.276
???
Medicinal Chemistry
QED0.408
???
SAscore2.263
???
SCscore4.795
???
Fsp30.08
???
NPscore-1.162
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.668
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD6.883
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL0.939
???
T1/20.255
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.025
???
IGC502.455
???
LC50FM5.631
???
LC50DM6.971
???
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 Rule0 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---
???