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CCN(CC)CCc1nc(-c2ccccc2)no1
CCN(CC)CCc1nc(-c2ccccc2)no1
Optimized 10
CCN(CC)CCC(=O)NCc1nc(-c2ccccc2)no1
C16H22N4O2
MolWeight302.17
TPSA71.26
logP2.25
QED0.81
SAscore2.05
Similarity0.72
CCN(CC)CCc1nc(C(C)c2ccccc2)no1
C16H23N3O
MolWeight273.18
TPSA42.16
logP3.09
QED0.78
SAscore2.78
Similarity0.68
CCN(CC)CCc1nc(CO)nn1CCc1nc(-c2ccccc2)no1
C19H26N6O2
MolWeight370.21
TPSA93.1
logP2.73
QED0.58
SAscore2.63
Similarity0.65
CCN(CC)CCc1nc(-c2ccccc2)ncc1C
C17H23N3
MolWeight269.19
TPSA29.02
logP3.41
QED0.81
SAscore2.23
Similarity0.63
CCN(CC)CCc1nc(-c2nc3ccccc3n2CC)no1
C17H23N5O
MolWeight313.19
TPSA59.98
logP3.34
QED0.67
SAscore2.41
Similarity0.59
CCN(CC)CCC1=NC(Cl)=NC(c2ccccc2)=NO1
C15H19ClN4O
MolWeight306.12
TPSA49.55
logP3.28
QED0.76
SAscore3.13
Similarity0.56
CCN(CC)CCC1=NC(c2ccccc2)O1
C14H20N2O
MolWeight232.16
TPSA24.83
logP2.86
QED0.75
SAscore3.0
Similarity0.54
CCN(CC)CCc1nc(-c2ccccc2)nn1C1COC(C)(C)C1
C20H30N4O
MolWeight342.24
TPSA43.18
logP3.84
QED0.77
SAscore3.24
Similarity0.54
CCN(CC)CCc1nc(CCOP(=O)(O)O)nc(-c2ccccc2)n1
C17H25N4O4P
MolWeight380.16
TPSA108.67
logP2.0
QED0.6
SAscore2.66
Similarity0.51
CCN(CC)CCc1nc(-c2ccccc2)nn1C1CC(S(C)(=O)=O)=NO1
C18H25N5O3S
MolWeight391.17
TPSA89.68
logP2.3
QED0.72
SAscore3.61
Similarity0.51
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)245.33
???
Molecular Refractivity (MR)71.226
???
Volume240
???
Density1.022
???
pKa5.996
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot6
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig11
???
Flexibility0.545
???
Stereo Centers0
???
TPSA42.16
???
logS-2.968
???
logP2.621
???
Medicinal Chemistry
QED0.784
???
SAscore1.963
???
SCscore3.107
???
Fsp30.429
???
NPscore-2.116
???
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 Permeability1.359
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.472%
???
VD2.774
???
BBB Penetration+++
???
Fu42.605%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.381
???
T1/20.139
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.363
???
IGC501.321
???
LC50FM4.38
???
LC50DM9.281
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???