MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01718751

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NC(CC)CC)cc1

InChI:

InChI=1/C19H22ClNO2/c1-3-17(4-2)21-19(22)15-7-5-14(6-8-15)13-23-18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5965 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.14154	SlogP: 5.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0393222	Sterimol/B1: 2.33097	Sterimol/B2: 3.3428	Sterimol/B3: 3.41115
Sterimol/B4: 7.39428	Sterimol/L: 19.6803

Surface and Volume Properties
Accessible surface: 617.694	Positive charged surface: 349.653	Negative charged surface: 268.04	Volume: 330.25
Hydrophobic surface: 544.413	Hydrophilic surface: 73.281

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.