MMsINC Database Search


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MMsINC code: MMs00826690

Type: Tautomer
Formula: C₂₃H₂₀ClN₃

SMILES:

Clc1cc(ccc1)-c1nn(cc1CNCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20ClN3/c24-21-11-7-10-19(14-21)23-20(16-25-15-18-8-3-1-4-9-18)17-27(26-23)22-12-5-2-6-13-22/h1-14,17,25H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8249 kcal/mol

Physical Properties
Molecular Weight: 373.887 g/mol	logS: -6.17666	SlogP: 6.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0739402	Sterimol/B1: 2.22655	Sterimol/B2: 3.47019	Sterimol/B3: 5.44736
Sterimol/B4: 9.45419	Sterimol/L: 16.9091

Surface and Volume Properties
Accessible surface: 638.02	Positive charged surface: 328.018	Negative charged surface: 310.002	Volume: 369.25
Hydrophobic surface: 588.368	Hydrophilic surface: 49.652

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:

MMs00826689
CHEMBRIDGE-ZINC05013987