MMsINC Database Search


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MMsINC code: MMs01632258

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(ccc1)CNC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H22ClNO2/c1-13(2)17-8-7-14(3)9-18(17)23-12-19(22)21-11-15-5-4-6-16(20)10-15/h4-10,13H,11-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.399 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.77485	SlogP: 4.73342	Reactive groups: 0

Topological Properties
Globularity: 0.0566206	Sterimol/B1: 1.969	Sterimol/B2: 3.65707	Sterimol/B3: 4.70265
Sterimol/B4: 8.79158	Sterimol/L: 16.9063

Surface and Volume Properties
Accessible surface: 635.775	Positive charged surface: 366.72	Negative charged surface: 269.055	Volume: 331.75
Hydrophobic surface: 538.763	Hydrophilic surface: 97.012

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.