MMsINC Database Search


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MMsINC code: MMs01718475

Type: Tautomer
Formula: C₂₁H₁₇Cl₂N

SMILES:

Clc1cc(Cl)ccc1C(NC1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C21H17Cl2N/c1-13(15-11-10-14(22)12-20(15)23)24-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13,21,24H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4318 kcal/mol

Physical Properties
Molecular Weight: 354.28 g/mol	logS: -7.23785	SlogP: 6.605	Reactive groups: 0

Topological Properties
Globularity: 0.163975	Sterimol/B1: 2.1842	Sterimol/B2: 3.67299	Sterimol/B3: 6.57314
Sterimol/B4: 7.75605	Sterimol/L: 15.2824

Surface and Volume Properties
Accessible surface: 580.622	Positive charged surface: 244.005	Negative charged surface: 325.92	Volume: 333.375
Hydrophobic surface: 558.877	Hydrophilic surface: 21.745

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

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:

MMs01718474
ENAMINE-ZINC07002976