MMsINC Database Search


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

MMsINC code: MMs02116294

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C(\NCc2ccc(cc2)C)/C)ccc1

InChI:

InChI=1/C19H19F3N2O/c1-13-6-8-15(9-7-13)12-23-14(2)10-18(25)24-17-5-3-4-16(11-17)19(20,21)22/h3-11,23H,12H2,1-2H3,(H,24,25)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8255 kcal/mol

Physical Properties
Molecular Weight: 348.368 g/mol	logS: -5.23101	SlogP: 5.22382	Reactive groups: 0

Topological Properties
Globularity: 0.0781657	Sterimol/B1: 2.50772	Sterimol/B2: 3.54546	Sterimol/B3: 4.0364
Sterimol/B4: 9.95568	Sterimol/L: 15.2128

Surface and Volume Properties
Accessible surface: 617.467	Positive charged surface: 315.419	Negative charged surface: 302.048	Volume: 321.5
Hydrophobic surface: 471.849	Hydrophilic surface: 145.618

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02116295
KEYORGANICS-ZINC04023426