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NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
Optimized 10
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)C1
C17H18ClN5
MolWeight327.13
TPSA70.83
logP2.38
QED0.78
SAscore3.16
Similarity0.85
NCC1(c2ccc(Cl)cc2)CCN(C(N)=O)CCN(c2ncnc3[nH]ccc23)CC1
C21H26ClN7O
MolWeight427.19
TPSA117.16
logP1.92
QED0.59
SAscore3.58
Similarity0.79
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CCO1
C18H20ClN5O
MolWeight357.14
TPSA80.06
logP2.49
QED0.75
SAscore3.22
Similarity0.77
NCC1(c2ccc(Cl)cc2)CCN(C2CCN(c3ncnc4[nH]ccc34)CC2)CC1
C23H29ClN6
MolWeight424.21
TPSA74.07
logP3.22
QED0.67
SAscore2.75
Similarity0.76
NCC1(c2ccc(Cl)cc2)CCN(c2nccc3[nH]ccc23)CC1
C19H21ClN4
MolWeight340.15
TPSA57.94
logP2.77
QED0.76
SAscore2.57
Similarity0.75
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
C17H19ClN6
MolWeight342.14
TPSA83.72
logP2.2
QED0.76
SAscore2.79
Similarity0.75
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)CC1
C18H19Cl2N5
MolWeight375.1
TPSA70.83
logP3.36
QED0.73
SAscore2.77
Similarity0.73
NCc1[nH]c(-c2ncnc3[nH]ccc23)nc1N1CCC(CN)(c2ccc(Cl)cc2)CC1
C22H25ClN8
MolWeight436.19
TPSA125.53
logP3.18
QED0.38
SAscore3.18
Similarity0.72
NC[C@@]1(c2ccc(Cl)cc2)CCCN(c2ncnc3[nH]ccc23)CC1=O
C19H20ClN5O
MolWeight369.14
TPSA87.9
logP1.98
QED0.74
SAscore3.33
Similarity0.69
NCC1(c2cccs2)CCN(c2ncnc3[nH]ccc23)CC1
C16H19N5S
MolWeight313.14
TPSA70.83
logP2.0
QED0.78
SAscore2.9
Similarity0.67
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)341.85
???
Molecular Refractivity (MR)97.52
???
Volume302
???
Density1.132
???
pKa6.139
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig22
???
Flexibility0.136
???
Stereo Centers0
???
TPSA70.83
???
logS-4.871
???
logP3.108
???
Medicinal Chemistry
QED0.768
???
SAscore2.616
???
SCscore4.135
???
Fsp30.333
???
NPscore-0.901
???
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 Permeability1.072
???
MDCK Permeability-9.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.864%
???
VD6.513
???
BBB Penetration+++
???
Fu57.978%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL0.668
???
T1/20.165
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.34
???
IGC501.766
???
LC50FM5.017
???
LC50DM8.893
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???