MMsINC Database Search


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MMsINC code: MMs01390909

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CC(=O)Nc1ccccc1C(=O)NC1CC1

InChI:

InChI=1/C18H16Cl2N2O2/c19-12-6-5-11(15(20)10-12)9-17(23)22-16-4-2-1-3-14(16)18(24)21-13-7-8-13/h1-6,10,13H,7-9H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4875 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -5.58343	SlogP: 4.06677	Reactive groups: 0

Topological Properties
Globularity: 0.0470087	Sterimol/B1: 2.53662	Sterimol/B2: 3.06866	Sterimol/B3: 4.93728
Sterimol/B4: 7.87095	Sterimol/L: 18.1527

Surface and Volume Properties
Accessible surface: 607.686	Positive charged surface: 298.758	Negative charged surface: 308.928	Volume: 324.25
Hydrophobic surface: 506.566	Hydrophilic surface: 101.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.