MMsINC Database Search


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MMsINC code: MMs01349607

Type: Neutral
Formula: C₂₂H₁₈F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18F3NO/c23-22(24,25)19-13-7-8-16(14-19)15-26-21(27)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,20H,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.824 kcal/mol

Physical Properties
Molecular Weight: 369.386 g/mol	logS: -6.05939	SlogP: 5.7316	Reactive groups: 0

Topological Properties
Globularity: 0.123894	Sterimol/B1: 2.54842	Sterimol/B2: 3.81215	Sterimol/B3: 4.45471
Sterimol/B4: 8.31268	Sterimol/L: 16.5886

Surface and Volume Properties
Accessible surface: 623.876	Positive charged surface: 301.775	Negative charged surface: 322.1	Volume: 340.25
Hydrophobic surface: 484.815	Hydrophilic surface: 139.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.