MMsINC Database Search


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MMsINC code: MMs00063953

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H15ClN2O2/c1-11-7-9-13(10-8-11)20-18(22)16-12(2)23-21-17(16)14-5-3-4-6-15(14)19/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1643 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.918	SlogP: 4.86414	Reactive groups: 0

Topological Properties
Globularity: 0.109434	Sterimol/B1: 3.49522	Sterimol/B2: 4.13132	Sterimol/B3: 5.03724
Sterimol/B4: 7.45494	Sterimol/L: 14.5914

Surface and Volume Properties
Accessible surface: 568.533	Positive charged surface: 278.135	Negative charged surface: 290.398	Volume: 302.25
Hydrophobic surface: 521.375	Hydrophilic surface: 47.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.