MMsINC Database Search


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

MMsINC code: MMs01297336

Type: Ionized
Formula: C₁₅H₂₂F₃N₂O+

SMILES:

FC(F)(F)c1cc(NC(=O)C[NH+](CCC)CCC)ccc1

InChI:

InChI=1/C15H21F3N2O/c1-3-8-20(9-4-2)11-14(21)19-13-7-5-6-12(10-13)15(16,17)18/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8062 kcal/mol

Physical Properties
Molecular Weight: 303.348 g/mol	logS: -3.57498	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.11634	Sterimol/B1: 2.12413	Sterimol/B2: 3.40542	Sterimol/B3: 4.90772
Sterimol/B4: 8.3699	Sterimol/L: 15.2592

Surface and Volume Properties
Accessible surface: 574.062	Positive charged surface: 340.415	Negative charged surface: 233.648	Volume: 289.25
Hydrophobic surface: 382.906	Hydrophilic surface: 191.156

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01297335
ENAMINE-ZINC03180166