MMsINC Database Search


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MMsINC code: MMs00550814

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)C(=O)NC(CC(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17F3N2O2/c19-18(20,21)17(25)23-15(14-9-5-2-6-10-14)11-16(24)22-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,22,24)(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0254 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.43639	SlogP: 3.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0862024	Sterimol/B1: 3.49118	Sterimol/B2: 3.69622	Sterimol/B3: 4.17926
Sterimol/B4: 6.90051	Sterimol/L: 16.4898

Surface and Volume Properties
Accessible surface: 599.056	Positive charged surface: 300.859	Negative charged surface: 298.196	Volume: 311
Hydrophobic surface: 418.801	Hydrophilic surface: 180.255

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

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Ions/Tautomers related molecules: no related molecules available.