MMsINC Database Search


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MMsINC code: MMs00494545

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H15ClN2O/c19-13-7-5-12(6-8-13)18(22)21-10-9-15-14-3-1-2-4-16(14)20-17(15)11-21/h1-8,20H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9229 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -4.5539	SlogP: 4.28617	Reactive groups: 0

Topological Properties
Globularity: 0.0819939	Sterimol/B1: 2.99955	Sterimol/B2: 4.32917	Sterimol/B3: 4.5186
Sterimol/B4: 5.12606	Sterimol/L: 15.9092

Surface and Volume Properties
Accessible surface: 533.655	Positive charged surface: 283.105	Negative charged surface: 245.266	Volume: 288.125
Hydrophobic surface: 471.053	Hydrophilic surface: 62.602

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

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Ions/Tautomers related molecules: no related molecules available.