PUBCHEM-ZINC05385584

MMsINC code: MMs03254644

• Type: Neutral
• Formula: C₃₀H₃₄N₈O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(N(Cc2ccccc2)Cc2nc3c(nc(nc3N)N)nc2)cc1)CCC(OCC)=O)CC
• InChI: InChI=1/C30H34N8O5/c1-3-42-24(39)15-14-23(29(41)43-4-2)35-28(40)20-10-12-22(13-11-20)38(17-19-8-6-5-7-9-19)18-21-16-33-27-25(34-21)26(31)36-30(32)37-27/h5-13,16,23H,3-4,14-15,17-18H2,1-2H3,(H,35,40)(H4,31,32,33,36,37)/t23-/m0/s1

Potential Energy
Epot(MMFF94)=136.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.653 g/mol
• logS: -6.49547
• SlogP: 3.3286
• Reactive groups: 1

Topological Properties

• Globularity: 0.0385757
• Sterimol/B1: 3.56864
• Sterimol/B2: 3.7784
• Sterimol/B3: 4.82553
• Sterimol/B4: 12.8591
• Sterimol/L: 20.7496

Surface and Volume Properties

• Accessible surface: 960.178
• Positive charged surface: 647.74
• Negative charged surface: 312.438
• Volume: 548.5
• Hydrophobic surface: 586.82
• Hydrophilic surface: 373.358

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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