PUBCHEM-ZINC00746926

MMsINC code: MMs02736783

• Type: Neutral
• Formula: C₂₅H₂₅F₆N₃O₃
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCCC2)cc1
• InChI: InChI=1/C25H25F6N3O3/c26-24(27,28)16-10-15(11-17(12-16)25(29,30)31)22(35)33-18-5-6-21(34-7-1-2-8-34)20(13-18)23(36)32-14-19-4-3-9-37-19/h5-6,10-13,19H,1-4,7-9,14H2,(H,32,36)(H,33,35)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=195.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.481 g/mol
• logS: -6.78891
• SlogP: 6.1085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488046
• Sterimol/B1: 3.36515
• Sterimol/B2: 3.87108
• Sterimol/B3: 5.28252
• Sterimol/B4: 9.73921
• Sterimol/L: 18.0492

Surface and Volume Properties

• Accessible surface: 794.842
• Positive charged surface: 438.554
• Negative charged surface: 356.288
• Volume: 443.125
• Hydrophobic surface: 496.515
• Hydrophilic surface: 298.327

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0