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MMsINC code: MMs01471668

Type: Ionized
Formula: C₁₆H₂₁F₃N₃O₂+

SMILES:

FC(F)(F)c1ccccc1NC(=O)C[NH+](CC(=O)NCC=C)CC

InChI:

InChI=1/C16H20F3N3O2/c1-3-9-20-14(23)10-22(4-2)11-15(24)21-13-8-6-5-7-12(13)16(17,18)19/h3,5-8H,1,4,9-11H2,2H3,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9557 kcal/mol

Physical Properties
Molecular Weight: 344.357 g/mol	logS: -3.51303	SlogP: 1.1624	Reactive groups: 0

Topological Properties
Globularity: 0.113333	Sterimol/B1: 2.37104	Sterimol/B2: 3.52361	Sterimol/B3: 5.29676
Sterimol/B4: 9.91567	Sterimol/L: 16.0859

Surface and Volume Properties
Accessible surface: 610.344	Positive charged surface: 349.16	Negative charged surface: 261.183	Volume: 318.125
Hydrophobic surface: 363.902	Hydrophilic surface: 246.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01471667
ENAMINE-ZINC03491622