MMsINC Database Search


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MMsINC code: MMs00598572

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(ccc1OCC(C)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H22ClNO2/c1-14(2)13-23-18-9-8-16(10-17(18)20)11-19(22)21-12-15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7362 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -4.8758	SlogP: 4.50007	Reactive groups: 0

Topological Properties
Globularity: 0.0356335	Sterimol/B1: 2.17215	Sterimol/B2: 4.47024	Sterimol/B3: 5.01184
Sterimol/B4: 5.16331	Sterimol/L: 20.6328

Surface and Volume Properties
Accessible surface: 634.926	Positive charged surface: 386.33	Negative charged surface: 248.596	Volume: 330.5
Hydrophobic surface: 544.099	Hydrophilic surface: 90.827

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.