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OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
Optimized 10
O=C(O)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
C21H17N3O3
MolWeight359.13
TPSA88.25
logP3.9
QED0.53
SAscore2.26
Similarity0.84
O=c1nc(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)ncnc1-c1ccccc1
C24H18N6O3
MolWeight438.14
TPSA126.92
logP2.47
QED0.41
SAscore2.75
Similarity0.73
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)cnccc12
C23H20N4O2
MolWeight384.16
TPSA84.07
logP3.59
QED0.53
SAscore2.82
Similarity0.7
Cc1c(-c2ccccc2)oc2ncnc(NCCO)c12
C15H15N3O2
MolWeight269.12
TPSA71.18
logP2.58
QED0.76
SAscore2.38
Similarity0.65
OCCCc1c(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)oc2ccccc12
C25H23N3O4
MolWeight429.17
TPSA104.55
logP4.85
QED0.33
SAscore2.78
Similarity0.65
OCCNc1ncnc2oc(-c3ccccc3)c(N3CCOc4ccccc4C3)c12
C23H22N4O3
MolWeight402.17
TPSA83.65
logP3.55
QED0.53
SAscore2.7
Similarity0.63
O=C1Oc2c(NCCO)ncnc2OC(c2ccccc2)=C1c1ccccc1
C21H17N3O4
MolWeight375.12
TPSA93.57
logP2.76
QED0.66
SAscore2.76
Similarity0.62
OCCNc1ncnc2oc3c(c12)-c1ccccc1CCc1ccccc1-3
C22H19N3O2
MolWeight357.15
TPSA71.18
logP4.0
QED0.58
SAscore2.56
Similarity0.6
OCCNc1ncncoc(-c2ccccc2)c(-c2ccccc2)c1[C@@H]1CCOC1
C24H25N3O3
MolWeight403.19
TPSA80.41
logP3.96
QED0.63
SAscore3.61
Similarity0.6
OCCNc1ncnc2c1C(c1ccccc1)C(c1ccccc1)=NO2
C20H18N4O2
MolWeight346.14
TPSA79.63
logP2.52
QED0.74
SAscore3.23
Similarity0.59
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)331.38
???
Molecular Refractivity (MR)98.251
???
Volume296
???
Density1.12
???
pKa6.146
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet5
???
fChar0
???
nRig22
???
Flexibility0.227
???
Stereo Centers0
???
TPSA71.18
???
logS-5.589
???
logP3.961
???
Medicinal Chemistry
QED0.579
???
SAscore2.237
???
SCscore3.767
???
Fsp30.1
???
NPscore-0.431
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.146
???
MDCK Permeability9.6e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD8.257
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.67
???
T1/20.058
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.329
???
IGC502.209
???
LC50FM5.138
???
LC50DM7.908
???
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 Rule2 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---
???