NCID-ZINC05580915

MMsINC code: MMs02477914

• Type: Neutral
• Formula: C₂₉H₂₈N₄O₄
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(N(C)C)cc1)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C29H28N4O4/c1-33(2)22-14-12-19(13-15-22)16-25(31-27(34)20-8-4-3-5-9-20)28(35)32-26(29(36)37)17-21-18-30-24-11-7-6-10-23(21)24/h3-16,18,26,30H,17H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b25-16+/t26-/m0/s1

Potential Energy
Epot(MMFF94)=152.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.567 g/mol
• logS: -6.08537
• SlogP: 3.81687
• Reactive groups: 0

Topological Properties

• Globularity: 0.106563
• Sterimol/B1: 2.61962
• Sterimol/B2: 5.75772
• Sterimol/B3: 5.98923
• Sterimol/B4: 6.18228
• Sterimol/L: 18.5441

Surface and Volume Properties

• Accessible surface: 722.294
• Positive charged surface: 492.161
• Negative charged surface: 227.514
• Volume: 475.625
• Hydrophobic surface: 586.94
• Hydrophilic surface: 135.354

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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