ASINEX-ZINC00920385

MMsINC code: MMs00220774

• Type: Neutral
• Formula: C₂₉H₂₈F₃N₅O₅
• SMILES: FC(F)(F)C1n2nc(cc2NC(C1)c1occc1)C(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2)cc1OCC
• InChI: InChI=1/C29H28F3N5O5/c1-3-40-23-14-19(24(41-4-2)13-18(23)34-27(38)17-9-6-5-7-10-17)35-28(39)21-16-26-33-20(22-11-8-12-42-22)15-25(29(30,31)32)37(26)36-21/h5-14,16,20,25,33H,3-4,15H2,1-2H3,(H,34,38)(H,35,39)/t20-,25-/m0/s1

Potential Energy
Epot(MMFF94)=156.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.567 g/mol
• logS: -7.6238
• SlogP: 7.0493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0349052
• Sterimol/B1: 2.31239
• Sterimol/B2: 3.37698
• Sterimol/B3: 5.06455
• Sterimol/B4: 12.1675
• Sterimol/L: 23.8394

Surface and Volume Properties

• Accessible surface: 906.121
• Positive charged surface: 532.049
• Negative charged surface: 374.071
• Volume: 511.25
• Hydrophobic surface: 658.078
• Hydrophilic surface: 248.043

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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