MMsINC Database Search


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MMsINC code: MMs02362990

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N(Cc2ccccc2)CCO)ccc1

InChI:

InChI=1/C17H17F3N2O2/c18-17(19,20)14-7-4-8-15(11-14)21-16(24)22(9-10-23)12-13-5-2-1-3-6-13/h1-8,11,23H,9-10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6643 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -3.94411	SlogP: 4.3097	Reactive groups: 0

Topological Properties
Globularity: 0.144204	Sterimol/B1: 2.94587	Sterimol/B2: 3.73182	Sterimol/B3: 4.73678
Sterimol/B4: 8.19928	Sterimol/L: 14.8862

Surface and Volume Properties
Accessible surface: 561.777	Positive charged surface: 307.364	Negative charged surface: 254.413	Volume: 297.875
Hydrophobic surface: 395.856	Hydrophilic surface: 165.921

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.