MMsINC Database Search


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MMsINC code: MMs00624568

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C19H22ClNO2/c1-4-13(3)15-8-6-7-9-17(15)21-19(22)14-10-11-18(23-5-2)16(20)12-14/h6-13H,4-5H2,1-3H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7465 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.17288	SlogP: 5.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0399909	Sterimol/B1: 1.969	Sterimol/B2: 2.37436	Sterimol/B3: 4.87129
Sterimol/B4: 8.9363	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 610.912	Positive charged surface: 352.558	Negative charged surface: 258.354	Volume: 327.625
Hydrophobic surface: 513.271	Hydrophilic surface: 97.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.