MMsINC Database Search


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MMsINC code: MMs01445946

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(CCc2ccccc2)C)cc1C

InChI:

InChI=1/C19H22ClNO2/c1-14-12-17(10-11-18(14)20)23-13-19(22)21-15(2)8-9-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3668 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -4.86094	SlogP: 4.16469	Reactive groups: 0

Topological Properties
Globularity: 0.0452246	Sterimol/B1: 2.42908	Sterimol/B2: 4.75994	Sterimol/B3: 4.80919
Sterimol/B4: 5.27819	Sterimol/L: 19.0869

Surface and Volume Properties
Accessible surface: 629.193	Positive charged surface: 354.748	Negative charged surface: 274.445	Volume: 332
Hydrophobic surface: 561.321	Hydrophilic surface: 67.872

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.