MMsINC Database Search


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

MMsINC code: MMs03227956

Type: Ionized
Formula: C₁₉H₂₂ClF₃N₃O₂+

SMILES:

Clc1cc(cnc1N1CC[NH+](CC1)CCOc1cc(ccc1)CO)C(F)(F)F

InChI:

InChI=1/C19H21ClF3N3O2/c20-17-11-15(19(21,22)23)12-24-18(17)26-6-4-25(5-7-26)8-9-28-16-3-1-2-14(10-16)13-27/h1-3,10-12,27H,4-9,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.097 kcal/mol

Physical Properties
Molecular Weight: 416.851 g/mol	logS: -3.79433	SlogP: 2.6079	Reactive groups: 0

Topological Properties
Globularity: 0.0694939	Sterimol/B1: 2.23929	Sterimol/B2: 3.3128	Sterimol/B3: 5.94267
Sterimol/B4: 6.12992	Sterimol/L: 19.7509

Surface and Volume Properties
Accessible surface: 666.809	Positive charged surface: 411.589	Negative charged surface: 255.22	Volume: 364.625
Hydrophobic surface: 461.714	Hydrophilic surface: 205.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03227955
PUBCHEM-ZINC05249132