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MMsINC code: MMs01781567

Type: Tautomer
Formula: C₂₁H₂₅ClN₆

SMILES:

Clc1nc(N2CCN(CC2)C2CCCCC2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C21H25ClN6/c22-21-24-19(27-13-11-26(12-14-27)16-7-3-1-4-8-16)18-15-23-28(20(18)25-21)17-9-5-2-6-10-17/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.189 kcal/mol

Physical Properties
Molecular Weight: 396.926 g/mol	logS: -6.1454	SlogP: 3.9236	Reactive groups: 1

Topological Properties
Globularity: 0.0299212	Sterimol/B1: 2.95417	Sterimol/B2: 3.46073	Sterimol/B3: 3.76923
Sterimol/B4: 6.93892	Sterimol/L: 20.5738

Surface and Volume Properties
Accessible surface: 658.405	Positive charged surface: 427.806	Negative charged surface: 225.685	Volume: 376
Hydrophobic surface: 608.356	Hydrophilic surface: 50.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01781566
IBS-ZINC02074735