MMsINC Database Search


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MMsINC code: MMs01408575

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

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

InChI:

InChI=1/C17H15F3N2O2/c1-11(23)22-15-7-3-5-13(9-15)16(24)21-10-12-4-2-6-14(8-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9313 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -4.56491	SlogP: 4.1717	Reactive groups: 0

Topological Properties
Globularity: 0.0672961	Sterimol/B1: 2.61463	Sterimol/B2: 3.80717	Sterimol/B3: 4.61004
Sterimol/B4: 6.1879	Sterimol/L: 17.7371

Surface and Volume Properties
Accessible surface: 575.175	Positive charged surface: 278.766	Negative charged surface: 296.409	Volume: 293.25
Hydrophobic surface: 373.389	Hydrophilic surface: 201.786

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.