MMsINC Database Search


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MMsINC code: MMs01374358

Type: Neutral
Formula: C₂₁H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C21H15F3N2O2/c22-21(23,24)15-8-6-7-14(13-15)19(27)26-18-12-5-4-11-17(18)20(28)25-16-9-2-1-3-10-16/h1-13H,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.445 kcal/mol

Physical Properties
Molecular Weight: 384.357 g/mol	logS: -6.38141	SlogP: 5.5215	Reactive groups: 0

Topological Properties
Globularity: 0.0247607	Sterimol/B1: 2.47789	Sterimol/B2: 3.17404	Sterimol/B3: 3.35291
Sterimol/B4: 10.4515	Sterimol/L: 16.8482

Surface and Volume Properties
Accessible surface: 616.605	Positive charged surface: 280.646	Negative charged surface: 335.959	Volume: 334.25
Hydrophobic surface: 455.188	Hydrophilic surface: 161.417

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

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Ions/Tautomers related molecules: no related molecules available.