PUBCHEM-ZINC03871328

MMsINC code: MMs03080383

• Type: Neutral
• Formula: C₂₈H₂₉F₅N₄O₃
• SMILES: FC(F)(C(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC)Cc1ccccc1)Cc1c2c([nH]c1)cccc2)C(F)(F)F
• InChI: InChI=1/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=157.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.555 g/mol
• logS: -6.21533
• SlogP: 4.62334
• Reactive groups: 1

Topological Properties

• Globularity: 0.097275
• Sterimol/B1: 2.02601
• Sterimol/B2: 6.44102
• Sterimol/B3: 6.85104
• Sterimol/B4: 6.87596
• Sterimol/L: 18.4898

Surface and Volume Properties

• Accessible surface: 786.844
• Positive charged surface: 440.361
• Negative charged surface: 343.928
• Volume: 488.875
• Hydrophobic surface: 555.402
• Hydrophilic surface: 231.442

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0