MMsINC Database Search


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MMsINC code: MMs00119135

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1cc(ccc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20ClNO/c20-18-8-4-7-17(14-18)19(22)21-11-9-16(10-12-21)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7876 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -4.93084	SlogP: 4.43487	Reactive groups: 0

Topological Properties
Globularity: 0.061743	Sterimol/B1: 3.1827	Sterimol/B2: 3.96456	Sterimol/B3: 4.04931
Sterimol/B4: 5.08934	Sterimol/L: 17.0044

Surface and Volume Properties
Accessible surface: 557.818	Positive charged surface: 311.71	Negative charged surface: 246.108	Volume: 310.125
Hydrophobic surface: 525.068	Hydrophilic surface: 32.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.