MMsINC Database Search


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

MMsINC code: MMs02161329

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)C(=O)N1CC[NH+](CC1)CC\N=C\c1ccccc1

InChI:

InChI=1/C20H22ClN3O/c21-19-8-6-18(7-9-19)20(25)24-14-12-23(13-15-24)11-10-22-16-17-4-2-1-3-5-17/h1-9,16H,10-15H2/p+1/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.778 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.07687	SlogP: 1.7998	Reactive groups: 0

Topological Properties
Globularity: 0.0443608	Sterimol/B1: 3.49301	Sterimol/B2: 4.10703	Sterimol/B3: 4.90557
Sterimol/B4: 5.18142	Sterimol/L: 21.1089

Surface and Volume Properties
Accessible surface: 658.763	Positive charged surface: 413.146	Negative charged surface: 245.617	Volume: 357.125
Hydrophobic surface: 583.632	Hydrophilic surface: 75.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02161328
MAYBRIDGE-ZINC03134131