MMsINC Database Search


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

MMsINC code: MMs03066355

Type: Ionized
Formula: C₂₁H₂₃ClF₃N₂O+

SMILES:

Clc1c2c([nH]c(-c3ccc(OCC)cc3)c2CCCC[NH3+])c(cc1)C(F)(F)F

InChI:

InChI=1/C21H22ClF3N2O/c1-2-28-14-8-6-13(7-9-14)19-15(5-3-4-12-26)18-17(22)11-10-16(20(18)27-19)21(23,24)25/h6-11,27H,2-5,12,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4665 kcal/mol

Physical Properties
Molecular Weight: 411.875 g/mol	logS: -6.34393	SlogP: 5.78187	Reactive groups: 0

Topological Properties
Globularity: 0.0763436	Sterimol/B1: 3.1815	Sterimol/B2: 4.0616	Sterimol/B3: 6.90614
Sterimol/B4: 8.20758	Sterimol/L: 17.1601

Surface and Volume Properties
Accessible surface: 679.193	Positive charged surface: 406.301	Negative charged surface: 268.526	Volume: 373.25
Hydrophobic surface: 467.577	Hydrophilic surface: 211.616

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03066354
PUBCHEM-ZINC03740494