MMsINC Database Search


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

MMsINC code: MMs01940928

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc2c([nH]c(-c3ncccc3)c2CCCC(OCC)=O)cc1

InChI:

InChI=1/C19H19ClN2O2/c1-2-24-18(23)8-5-6-14-15-12-13(20)9-10-16(15)22-19(14)17-7-3-4-11-21-17/h3-4,7,9-12,22H,2,5-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0626 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.36901	SlogP: 4.76907	Reactive groups: 1

Topological Properties
Globularity: 0.0713075	Sterimol/B1: 2.82141	Sterimol/B2: 3.71805	Sterimol/B3: 6.78179
Sterimol/B4: 7.93807	Sterimol/L: 16.1515

Surface and Volume Properties
Accessible surface: 610.429	Positive charged surface: 357.616	Negative charged surface: 248.336	Volume: 327
Hydrophobic surface: 518.618	Hydrophilic surface: 91.811

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.