MMsINC Database Search


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MMsINC code: MMs00262072

Type: Tautomer
Formula: C₂₁H₂₆ClN₃

SMILES:

Clc1ccc(cc1)-c1c(CCCC)c(nc(N)c1C#N)CCCCC

InChI:

InChI=1/C21H26ClN3/c1-3-5-7-9-19-17(8-6-4-2)20(18(14-23)21(24)25-19)15-10-12-16(22)13-11-15/h10-13H,3-9H2,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7806 kcal/mol

Physical Properties
Molecular Weight: 355.913 g/mol	logS: -7.43743	SlogP: 5.93112	Reactive groups: 0

Topological Properties
Globularity: 0.161074	Sterimol/B1: 3.95195	Sterimol/B2: 5.16562	Sterimol/B3: 6.13352
Sterimol/B4: 7.00295	Sterimol/L: 16.8225

Surface and Volume Properties
Accessible surface: 654.95	Positive charged surface: 404.812	Negative charged surface: 248.727	Volume: 366.75
Hydrophobic surface: 472.551	Hydrophilic surface: 182.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00262071
ASINEX-ZINC02061481