MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006939

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H19Cl2NO2/c23-19-11-12-21(20(24)13-19)27-16-22(26)25(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4638 kcal/mol

Physical Properties
Molecular Weight: 400.305 g/mol	logS: -6.50622	SlogP: 6.134	Reactive groups: 0

Topological Properties
Globularity: 0.0849841	Sterimol/B1: 2.48031	Sterimol/B2: 3.63772	Sterimol/B3: 4.11938
Sterimol/B4: 10.7717	Sterimol/L: 16.7699

Surface and Volume Properties
Accessible surface: 648.688	Positive charged surface: 293.051	Negative charged surface: 355.638	Volume: 373
Hydrophobic surface: 607.664	Hydrophilic surface: 41.024

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:

Ions/Tautomers related molecules: no related molecules available.