MMsINC Database Search


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

MMsINC code: MMs02859091

Type: Ionized
Formula: C₁₉H₁₉ClN₃O+

SMILES:

Clc1cc2c-3c([nH]c2cc1)C(=O)N(c1c-3cccc1)CC[NH+](C)C

InChI:

InChI=1/C19H18ClN3O/c1-22(2)9-10-23-16-6-4-3-5-13(16)17-14-11-12(20)7-8-15(14)21-18(17)19(23)24/h3-8,11,21H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.059 kcal/mol

Physical Properties
Molecular Weight: 340.834 g/mol	logS: -5.08037	SlogP: 2.593	Reactive groups: 0

Topological Properties
Globularity: 0.0380458	Sterimol/B1: 2.45146	Sterimol/B2: 4.11874	Sterimol/B3: 4.98851
Sterimol/B4: 6.07589	Sterimol/L: 17.1219

Surface and Volume Properties
Accessible surface: 573.256	Positive charged surface: 341.374	Negative charged surface: 226.163	Volume: 324.625
Hydrophobic surface: 457.974	Hydrophilic surface: 115.282

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

Parent related molecule:

MMs02859090
PUBCHEM-ZINC02032036