MMsINC Database Search


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

MMsINC code: MMs02708470

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)cc(CNc2ccccc2)c1OC

InChI:

InChI=1/C14H13Cl2NO/c1-18-14-10(7-11(15)8-13(14)16)9-17-12-5-3-2-4-6-12/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7898 kcal/mol

Physical Properties
Molecular Weight: 282.17 g/mol	logS: -4.4682	SlogP: 4.8805	Reactive groups: 0

Topological Properties
Globularity: 0.118851	Sterimol/B1: 2.34296	Sterimol/B2: 3.33789	Sterimol/B3: 3.90961
Sterimol/B4: 8.13336	Sterimol/L: 14.1295

Surface and Volume Properties
Accessible surface: 497.526	Positive charged surface: 243.9	Negative charged surface: 253.626	Volume: 258.375
Hydrophobic surface: 474.457	Hydrophilic surface: 23.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.