MMsINC Database Search


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MMsINC code: MMs02711693

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1ccccc1C12OCC(N1CC(=O)Nc1c2cc(Cl)cc1)C

InChI:

InChI=1/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.584 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -5.51839	SlogP: 4.1788	Reactive groups: 0

Topological Properties
Globularity: 0.526278	Sterimol/B1: 2.2743	Sterimol/B2: 5.23849	Sterimol/B3: 5.51293
Sterimol/B4: 8.89504	Sterimol/L: 11.9019

Surface and Volume Properties
Accessible surface: 520.054	Positive charged surface: 253.959	Negative charged surface: 266.095	Volume: 308.5
Hydrophobic surface: 436.897	Hydrophilic surface: 83.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.