MMsINC Database Search


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MMsINC code: MMs00259862

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)CCCC)cc1C

InChI:

InChI=1/C19H22ClNO2/c1-3-4-5-15-6-8-16(9-7-15)21-19(22)13-23-17-10-11-18(20)14(2)12-17/h6-12H,3-5,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6775 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.34603	SlogP: 5.00849	Reactive groups: 0

Topological Properties
Globularity: 0.0224021	Sterimol/B1: 2.32494	Sterimol/B2: 3.61809	Sterimol/B3: 4.61713
Sterimol/B4: 4.63417	Sterimol/L: 21.9823

Surface and Volume Properties
Accessible surface: 636.946	Positive charged surface: 377.989	Negative charged surface: 258.958	Volume: 329.5
Hydrophobic surface: 557.556	Hydrophilic surface: 79.39

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.