MMsINC Database Search


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MMsINC code: MMs01333879

Type: Ionized
Formula: C₁₇H₂₆F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C17H25F3N2O/c1-4-22(5-2)12-6-7-13(3)21-16(23)14-8-10-15(11-9-14)17(18,19)20/h8-11,13H,4-7,12H2,1-3H3,(H,21,23)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5763 kcal/mol

Physical Properties
Molecular Weight: 331.402 g/mol	logS: -3.84623	SlogP: 2.8401	Reactive groups: 0

Topological Properties
Globularity: 0.0813479	Sterimol/B1: 3.16662	Sterimol/B2: 4.52304	Sterimol/B3: 5.41184
Sterimol/B4: 6.457	Sterimol/L: 17.2721

Surface and Volume Properties
Accessible surface: 617.107	Positive charged surface: 372.264	Negative charged surface: 244.843	Volume: 324.125
Hydrophobic surface: 405.008	Hydrophilic surface: 212.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01333878
ENAMINE-ZINC03256636