PUBCHEM-ZINC03952171

MMsINC code: MMs03085056

• Type: Neutral
• Formula: C₃₅H₃₈N₆O₄
• SMILES: OC1C(N(Cc2cc(ccc2)/C(=N\O)/N)C(=O)N(Cc2cc(ccc2)/C(=N\O)/N)C1CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=164.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.727 g/mol
• logS: -6.86964
• SlogP: 4.81974
• Reactive groups: 0

Topological Properties

• Globularity: 0.189205
• Sterimol/B1: 3.6742
• Sterimol/B2: 6.5385
• Sterimol/B3: 6.61465
• Sterimol/B4: 8.07565
• Sterimol/L: 18.4863

Surface and Volume Properties

• Accessible surface: 894.782
• Positive charged surface: 537.87
• Negative charged surface: 356.913
• Volume: 586.75
• Hydrophobic surface: 610.051
• Hydrophilic surface: 284.731

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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