MMsINC Database Search


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

MMsINC code: MMs01382362

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNCCC[NH+](C)C)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-24(2)12-6-11-22-14-19(25)23-18-10-9-16(21)13-17(18)20(26)15-7-4-3-5-8-15/h3-5,7-10,13,22H,6,11-12,14H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2051 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.23628	SlogP: 1.6337	Reactive groups: 0

Topological Properties
Globularity: 0.0520314	Sterimol/B1: 3.00748	Sterimol/B2: 5.04139	Sterimol/B3: 5.33756
Sterimol/B4: 7.26827	Sterimol/L: 19.1538

Surface and Volume Properties
Accessible surface: 680.196	Positive charged surface: 442.516	Negative charged surface: 237.681	Volume: 371.375
Hydrophobic surface: 543.512	Hydrophilic surface: 136.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01382361
ENAMINE-ZINC03339712