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Cc1ccc(NC(=O)CCNCCN2CCCC2)cc1
Cc1ccc(NC(=O)CCNCCN2CCCC2)cc1
Optimized 10
Cc1ccc(NC(=O)CNCCCCN2CCCC2)cc1
C17H27N3O
MolWeight289.42
TPSA44.37
logP2.4
QED0.72
SAscore1.78
Similarity0.72
Cc1ccc(NC(=O)CCNCCN(C)C2CCOCC2)cc1
C18H29N3O2
MolWeight319.45
TPSA53.6
logP2.02
QED0.72
SAscore2.14
Similarity0.55
Cc1ccc(NC(=O)CCNCC(=O)N2CC=CCC2)cc1
C17H23N3O2
MolWeight301.39
TPSA61.44
logP1.7
QED0.62
SAscore2.25
Similarity0.53
Cc1ccc(NC(=O)CCN2CCC[C@@H]3CCC[C@@H]3C2)cc1
C19H28N2O
MolWeight300.45
TPSA32.34
logP3.84
QED0.92
SAscore2.62
Similarity0.53
Cc1ccc(NC(=O)CCNCC(=O)NC2CCCCC2=O)cc1
C18H25N3O3
MolWeight331.42
TPSA87.3
logP1.54
QED0.66
SAscore2.54
Similarity0.52
Cc1ccc(-n2ncnc2CCNCCN2CCCCC2)cc1
C18H27N5
MolWeight313.45
TPSA45.98
logP2.19
QED0.8
SAscore2.29
Similarity0.52
Cc1ccc(NC(=O)CCNC(=O)NCC2CCCC2)cc1
C17H25N3O2
MolWeight303.41
TPSA70.23
logP2.81
QED0.76
SAscore1.81
Similarity0.51
Cc1ccc(NC(=O)CCNCCN2CCC(=O)C2)cc1C
C17H25N3O2
MolWeight303.41
TPSA61.44
logP1.5
QED0.75
SAscore2.17
Similarity0.5
CCc1ccc(NC(=O)CCNCCC2CCN(C)C2)cc1
C18H29N3O
MolWeight303.45
TPSA44.37
logP2.51
QED0.72
SAscore2.46
Similarity0.49
CCN(C(=O)CCNCCN1CCCCC1)c1ccccc1
C18H29N3O
MolWeight303.45
TPSA35.58
logP2.5
QED0.75
SAscore2.04
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)275.4
???
Molecular Refractivity (MR)82.969
???
Volume279
???
Density0.987
???
pKa5.957
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot7
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.583
???
Stereo Centers0
???
TPSA44.37
???
logS-1.793
???
logP2.009
???
Medicinal Chemistry
QED0.748
???
SAscore1.75
???
SCscore3.339
???
Fsp30.562
???
NPscore-1.829
???
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 Permeability1.069
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.419%
???
VD0.886
???
BBB Penetration++
???
Fu63.235%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.623
???
T1/20.086
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.704
???
IGC500.95
???
LC50FM3.786
???
LC50DM7.938
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???