MMsINC Database Search


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

MMsINC code: MMs02712316

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C16H15F3N2O2/c1-2-23-14-9-7-13(8-10-14)21-15(22)20-12-5-3-11(4-6-12)16(17,18)19/h3-10H,2H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4083 kcal/mol

Physical Properties
Molecular Weight: 324.302 g/mol	logS: -4.68619	SlogP: 5.0596	Reactive groups: 0

Topological Properties
Globularity: 0.021216	Sterimol/B1: 2.73528	Sterimol/B2: 3.0973	Sterimol/B3: 3.15791
Sterimol/B4: 5.12195	Sterimol/L: 18.9822

Surface and Volume Properties
Accessible surface: 559.031	Positive charged surface: 295.051	Negative charged surface: 263.98	Volume: 281.625
Hydrophobic surface: 365.481	Hydrophilic surface: 193.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.