NCID-ZINC05580825

MMsINC code: MMs02477859

• Type: Neutral
• Formula: C₃₁H₂₉F₃N₄O₅
• SMILES: FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c(nc2cc1)-c1ccccc1
• InChI: InChI=1/C31H29F3N4O5/c1-3-42-26(39)17-16-24(30(41)43-4-2)38-29(40)20-10-13-22(14-11-20)35-28-27(19-8-6-5-7-9-19)36-23-15-12-21(31(32,33)34)18-25(23)37-28/h5-15,18,24H,3-4,16-17H2,1-2H3,(H,35,37)(H,38,40)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=173.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.59 g/mol
• logS: -7.76797
• SlogP: 6.3755
• Reactive groups: 1

Topological Properties

• Globularity: 0.224535
• Sterimol/B1: 2.00353
• Sterimol/B2: 4.13336
• Sterimol/B3: 8.82302
• Sterimol/B4: 11.8766
• Sterimol/L: 19.7884

Surface and Volume Properties

• Accessible surface: 949.533
• Positive charged surface: 525.73
• Negative charged surface: 420.533
• Volume: 528.875
• Hydrophobic surface: 658.543
• Hydrophilic surface: 290.99

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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