MMsINC Database Search


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MMsINC code: MMs02751867

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H15ClN2O/c19-15-7-3-1-6-14(15)18(22)21-10-9-13-12-5-2-4-8-16(12)20-17(13)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)=69.8554 kcal/mol

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

Topological Properties
Globularity: 0.0978823	Sterimol/B1: 4.04599	Sterimol/B2: 4.31812	Sterimol/B3: 4.40618
Sterimol/B4: 5.08724	Sterimol/L: 14.8584

Surface and Volume Properties
Accessible surface: 527.452	Positive charged surface: 287.065	Negative charged surface: 234.681	Volume: 286.5
Hydrophobic surface: 471.638	Hydrophilic surface: 55.814

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.