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MMsINC code: MMs03800364

Type: Tautomer
Formula: C₁₆H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)\C=C/NC(C(C)C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H19F3N2O2/c1-10(2)14(20-8-7-13(22)16(17,18)19)15(23)21-12-6-4-5-11(3)9-12/h4-10,14,20H,1-3H3,(H,21,23)/b8-7-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.553 kcal/mol

Physical Properties
Molecular Weight: 328.334 g/mol	logS: -4.24549	SlogP: 3.61272	Reactive groups: 1

Topological Properties
Globularity: 0.0782551	Sterimol/B1: 2.33753	Sterimol/B2: 4.70759	Sterimol/B3: 4.96616
Sterimol/B4: 5.71189	Sterimol/L: 16.6752

Surface and Volume Properties
Accessible surface: 566.303	Positive charged surface: 281.943	Negative charged surface: 284.361	Volume: 293.75
Hydrophobic surface: 367.392	Hydrophilic surface: 198.911

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

MMs03800363
PUBCHEM-ZINC06565456