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MMsINC code: MMs03319858

Type: Ionized
Formula: C₂₀H₂₈F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N(C)C1CCCCC1[NH+]1CCCCC1

InChI:

InChI=1/C20H27F3N2O/c1-24(19(26)15-9-11-16(12-10-15)20(21,22)23)17-7-3-4-8-18(17)25-13-5-2-6-14-25/h9-12,17-18H,2-8,13-14H2,1H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0542 kcal/mol

Physical Properties
Molecular Weight: 369.451 g/mol	logS: -4.06514	SlogP: 3.4689	Reactive groups: 0

Topological Properties
Globularity: 0.097841	Sterimol/B1: 2.33138	Sterimol/B2: 3.92766	Sterimol/B3: 5.08221
Sterimol/B4: 8.20029	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 590.384	Positive charged surface: 390.249	Negative charged surface: 200.135	Volume: 354.125
Hydrophobic surface: 471.219	Hydrophilic surface: 119.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03319857
PUBCHEM-ZINC05599794