MMsINC Database Search


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

MMsINC code: MMs01439568

Type: Ionized
Formula: C₁₅H₂₀F₃N₂O+

SMILES:

FC(F)(F)c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1

InChI:

InChI=1/C15H19F3N2O/c16-15(17,18)12-5-7-13(8-6-12)19-14(21)11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2922 kcal/mol

Physical Properties
Molecular Weight: 301.332 g/mol	logS: -3.47294	SlogP: 2.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0480479	Sterimol/B1: 2.91344	Sterimol/B2: 2.98035	Sterimol/B3: 3.98014
Sterimol/B4: 5.06556	Sterimol/L: 16.6628

Surface and Volume Properties
Accessible surface: 525.421	Positive charged surface: 321.159	Negative charged surface: 204.262	Volume: 277.375
Hydrophobic surface: 374.2	Hydrophilic surface: 151.221

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:

MMs01439567
ENAMINE-ZINC03434308