ASINEX-ZINC01329606

MMsINC code: MMs00236734

• Type: Neutral
• Formula: C₃₂H₃₂FN₃O₄
• SMILES: Fc1ccc(cc1)C(N(C(=O)Cc1c2c([nH]c1)cccc2)c1cc2OCCOc2cc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C32H32FN3O4/c33-23-12-10-21(11-13-23)31(32(38)35-24-6-2-1-3-7-24)36(25-14-15-28-29(19-25)40-17-16-39-28)30(37)18-22-20-34-27-9-5-4-8-26(22)27/h4-5,8-15,19-20,24,31,34H,1-3,6-7,16-18H2,(H,35,38)/t31-/m0/s1

Potential Energy
Epot(MMFF94)=161.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.623 g/mol
• logS: -7.55644
• SlogP: 5.93957
• Reactive groups: 0

Topological Properties

• Globularity: 0.221223
• Sterimol/B1: 3.71761
• Sterimol/B2: 3.72199
• Sterimol/B3: 6.60723
• Sterimol/B4: 13.3896
• Sterimol/L: 17.0484

Surface and Volume Properties

• Accessible surface: 824.51
• Positive charged surface: 560.602
• Negative charged surface: 260.941
• Volume: 510.75
• Hydrophobic surface: 728.608
• Hydrophilic surface: 95.902

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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