MMsINC Database Search


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

MMsINC code: MMs02349911

Type: Neutral
Formula: C₂₁H₁₉ClN₃O₂+

SMILES:

Clc1ccc(NC(=O)c2ccc[n+](c2)CC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C21H18ClN3O2/c22-18-8-10-19(11-9-18)24-21(27)17-7-4-12-25(14-17)15-20(26)23-13-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H-,23,24,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7785 kcal/mol

Physical Properties
Molecular Weight: 380.855 g/mol	logS: -4.64111	SlogP: 3.729	Reactive groups: 0

Topological Properties
Globularity: 0.0175595	Sterimol/B1: 2.96385	Sterimol/B2: 3.60283	Sterimol/B3: 3.87485
Sterimol/B4: 7.29732	Sterimol/L: 21.6084

Surface and Volume Properties
Accessible surface: 677.529	Positive charged surface: 378.594	Negative charged surface: 298.936	Volume: 359.625
Hydrophobic surface: 562.314	Hydrophilic surface: 115.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.