MMsINC Database Search


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MMsINC code: MMs01917006

Type: Tautomer
Formula: C₂₀H₂₁Cl₂N₃

SMILES:

Clc1ccc(cc1)CN1CCN(\N=C\C(\Cl)=C/c2ccccc2)CC1

InChI:

InChI=1/C20H21Cl2N3/c21-19-8-6-18(7-9-19)16-24-10-12-25(13-11-24)23-15-20(22)14-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2/b20-14+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.823 kcal/mol

Physical Properties
Molecular Weight: 374.315 g/mol	logS: -5.1442	SlogP: 5.0986	Reactive groups: 0

Topological Properties
Globularity: 0.0742234	Sterimol/B1: 3.13476	Sterimol/B2: 3.32602	Sterimol/B3: 4.01393
Sterimol/B4: 8.71353	Sterimol/L: 15.0966

Surface and Volume Properties
Accessible surface: 645.085	Positive charged surface: 354.928	Negative charged surface: 290.157	Volume: 357.5
Hydrophobic surface: 623.722	Hydrophilic surface: 21.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01917005
IBS-ZINC05035123