NCID-ZINC06005316

MMsINC code: MMs02515809

• Type: Neutral
• Formula: C₃₃H₃₆N₆O₆
• SMILES: OC(=O)C(Cc1c2c([nH]c1)cccc2)C(=O)NC(NC(=O)C(NC(=O)C(N)CC(=O)N)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C33H36N6O6/c34-25(18-28(35)40)31(42)37-27(15-20-9-3-1-4-10-20)32(43)39-29(16-21-11-5-2-6-12-21)38-30(41)24(33(44)45)17-22-19-36-26-14-8-7-13-23(22)26/h1-14,19,24-25,27,29,36H,15-18,34H2,(H2,35,40)(H,37,42)(H,38,41)(H,39,43)(H,44,45)/t24-,25-,27+,29-/m1/s1

Potential Energy
Epot(MMFF94)=112.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.687 g/mol
• logS: -5.37115
• SlogP: 1.14251
• Reactive groups: 0

Topological Properties

• Globularity: 0.102775
• Sterimol/B1: 3.27341
• Sterimol/B2: 6.54782
• Sterimol/B3: 6.55699
• Sterimol/B4: 8.3768
• Sterimol/L: 21.8726

Surface and Volume Properties

• Accessible surface: 927.854
• Positive charged surface: 569.855
• Negative charged surface: 354.689
• Volume: 573.625
• Hydrophobic surface: 603.786
• Hydrophilic surface: 324.068

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0