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CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
Optimized 10
CN1CCCN(CCCN2c3ccccc3Sc3ccccc32)C1
C20H25N3S
MolWeight339.18
TPSA9.72
logP4.68
QED0.82
SAscore2.37
Similarity0.8
CN1CCN(CCCN2c3ccccc3Sc3ccc(CN)cc32)CC1
C21H28N4S
MolWeight368.2
TPSA35.74
logP3.38
QED0.88
SAscore2.32
Similarity0.75
CN1CCN(CCCN2c3ccccc3Sc3ccccc3S2=O)CC1
C20H25N3OS2
MolWeight387.14
TPSA26.79
logP2.83
QED0.8
SAscore3.27
Similarity0.75
CN1CCN(CCCN2c3ccccc3Oc3ccccc32)CC1
C20H25N3O
MolWeight323.2
TPSA18.95
logP3.62
QED0.86
SAscore2.07
Similarity0.73
CN1CCN(CCCN2C(=O)CN(CNS(C)(=O)=O)c3ccccc3Sc3ccccc32)CC1
C24H33N5O3S2
MolWeight503.2
TPSA76.2
logP1.57
QED0.62
SAscore3.16
Similarity0.7
CN1CCN(CCCN2c3ccccc3N=C(O)c3ccccc32)CC1
C21H26N4O
MolWeight350.21
TPSA42.31
logP3.22
QED0.92
SAscore2.42
Similarity0.69
C=C1c2ccccc2C=CSc2ccccc2N1CCCN1CCN(C)CC1
C24H29N3S
MolWeight391.21
TPSA9.72
logP4.41
QED0.73
SAscore3.18
Similarity0.66
CN1CCN(CCC2C[SH]3c4ccccc4Sc4ccccc4N23)CC1
C21H27N3S2
MolWeight385.16
TPSA9.72
logP2.82
QED0.8
SAscore4.01
Similarity0.64
CN1CCN(CCCN2c3ccccc3Sc3ccccc3C2c2ccccc2)CC1
C27H31N3S
MolWeight429.22
TPSA9.72
logP5.44
QED0.54
SAscore2.78
Similarity0.63
O=S1(=O)c2ccccc2Sc2ccccc2N1CCCN1CCNCC1
C19H23N3O2S2
MolWeight389.12
TPSA52.65
logP2.72
QED0.87
SAscore2.71
Similarity0.55
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)339.51
???
Molecular Refractivity (MR)102.567
???
Volume317
???
Density1.071
???
pKa5.092
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing4
???
MaxRing14
???
nHet4
???
fChar0
???
nRig22
???
Flexibility0.182
???
Stereo Centers0
???
TPSA9.72
???
logS-4.014
???
logP3.927
???
Medicinal Chemistry
QED0.835
???
SAscore2.105
???
SCscore3.586
???
Fsp30.4
???
NPscore-1.189
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.233
???
MDCK Permeability3.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.937%
???
VD9.45
???
BBB Penetration+++
???
Fu1.694%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.026
???
T1/20.21
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.608
???
IGC501.752
???
LC50FM4.873
???
LC50DM7.831
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 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---
???