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CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1
CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1
Optimized 10
CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CCC3CCCCC3)CC2)c1
C24H40N4O3S
MolWeight464.28
TPSA81.75
logP3.76
QED0.49
SAscore2.38
Similarity0.89
CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1
C22H36N4O3S
MolWeight436.25
TPSA81.75
logP2.78
QED0.58
SAscore2.32
Similarity0.82
CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCS3(=O)=O)CC2)c1
C22H36N4O5S2
MolWeight500.21
TPSA115.89
logP1.34
QED0.47
SAscore3.24
Similarity0.77
CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CC4CCC3CC4)CC2)c1
C25H40N4O3S
MolWeight476.28
TPSA81.75
logP3.56
QED0.51
SAscore3.77
Similarity0.74
CCS(=O)(=O)NCCCCN1CCN(c2cccc(NC(C)=O)c2)CC1
C18H30N4O3S
MolWeight382.2
TPSA81.75
logP1.59
QED0.63
SAscore2.15
Similarity0.72
CC(=O)Nc1cccc(N2CCN(CCCCNC3CCCCC3C)CC2)c1
C23H38N4O
MolWeight386.3
TPSA47.61
logP3.7
QED0.67
SAscore2.85
Similarity0.68
CC(=O)Nc1cccc(N2CCN(CCCCN(C)C3CCCC3)CC2)c1
C22H36N4O
MolWeight372.29
TPSA38.82
logP3.29
QED0.71
SAscore2.14
Similarity0.65
CC(=O)Nc1cccc(N2CCN(CCCCN3CCCC3)CC2)c1
C20H32N4O
MolWeight344.26
TPSA38.82
logP2.75
QED0.77
SAscore1.94
Similarity0.6
CC(=O)Nc1cccc(N2CCN(CCCCC3CCOC3)CC2)c1
C20H31N3O2
MolWeight345.24
TPSA44.81
logP3.16
QED0.77
SAscore2.58
Similarity0.6
CC(=O)Nc1cccc(N2CCN(CCCCC3CCCCCC3)CC2=O)c1
C23H35N3O2
MolWeight385.27
TPSA52.65
logP4.39
QED0.56
SAscore2.23
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)450.65
???
Molecular Refractivity (MR)126.997
???
Volume430
???
Density1.048
???
pKa6.139
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot10
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig21
???
Flexibility0.476
???
Stereo Centers0
???
TPSA81.75
???
logS-3.784
???
logP3.047
???
Medicinal Chemistry
QED0.536
???
SAscore2.336
???
SCscore4.665
???
Fsp30.696
???
NPscore-1.615
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.765
???
MDCK Permeability-3.9e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB86.411%
???
VD1.326
???
BBB Penetration--
???
Fu16.437%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.001
???
T1/20.486
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.894
???
IGC501.76
???
LC50FM5.258
???
LC50DM6.291
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 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---
???