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CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
Optimized 10
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1
C18H19N5O2
MolWeight337.15
TPSA68.78
logP1.0
QED0.9
SAscore2.63
Similarity0.86
C=C1c2ncccc2NC(=O)c2ccccc2N1C(=O)CN1CCN(C)CC1
C21H23N5O2
MolWeight377.19
TPSA68.78
logP1.59
QED0.87
SAscore2.68
Similarity0.82
CN1CCN(CC(=O)N2c3ccccc3C(=S)Nc3cccnc32)C1
C18H19N5OS
MolWeight353.13
TPSA51.71
logP1.83
QED0.83
SAscore2.86
Similarity0.73
CN1CCN(CCC(=O)N2Cc3ncccc3NC(=O)c3ccccc32)CC1
C21H25N5O2
MolWeight379.2
TPSA68.78
logP1.08
QED0.88
SAscore2.59
Similarity0.7
CN1CCN(CC(=O)N2CCNC(=O)c3ncccc3NC(=O)c3ccccc32)CC1
C22H26N6O3
MolWeight422.21
TPSA97.88
logP0.31
QED0.74
SAscore3.05
Similarity0.69
CN1CCN(CC(=O)N2c3ccccc3C(=O)n3cc2c2ncccc23)CC1
C21H21N5O2
MolWeight375.17
TPSA61.68
logP1.44
QED0.69
SAscore3.72
Similarity0.66
CC1=CC=Cc2ccccc2NC(=O)c2ccccc2N1C(=O)CN1CCN(C)CC1
C25H28N4O2
MolWeight416.22
TPSA55.89
logP2.83
QED0.81
SAscore3.15
Similarity0.66
CN1CCC(C(=O)CN2c3ccccc3C(=O)Nc3cccnc32)CC1
C20H22N4O2
MolWeight350.17
TPSA65.54
logP2.18
QED0.92
SAscore2.5
Similarity0.65
CN1CCN(CC(=O)N2C(=O)C=CNC(=O)c3ccccc32)CC1
C17H20N4O3
MolWeight328.15
TPSA72.96
logP0.54
QED0.83
SAscore2.68
Similarity0.64
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc3[C@H](O)CC[C@@H]2C2CC2)CC1
C26H33N5O3
MolWeight463.26
TPSA89.01
logP1.75
QED0.73
SAscore3.94
Similarity0.64
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)351.41
???
Molecular Refractivity (MR)99.715
???
Volume312
???
Density1.126
???
pKa6.628
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing4
???
MaxRing15
???
nHet7
???
fChar0
???
nRig25
???
Flexibility0.08
???
Stereo Centers0
???
TPSA68.78
???
logS-2.892
???
logP1.559
???
Medicinal Chemistry
QED0.889
???
SAscore2.382
???
SCscore3.78
???
Fsp30.316
???
NPscore-1.038
???
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 Permeability0.693
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.559%
???
VD3.885
???
BBB Penetration+++
???
Fu23.539%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.593
???
T1/20.012
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.268
???
IGC500.536
???
LC50FM3.495
???
LC50DM6.853
???
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 Rule4 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---
???