PUBCHEM-ZINC05385950

MMsINC code: MMs03254760

• Type: Neutral
• Formula: C₃₁H₃₆N₈O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)CCc2ccccc2)cc1)CCC(OCC)=O)CC
• InChI: InChI=1/C31H36N8O5/c1-3-43-25(40)15-14-24(30(42)44-4-2)36-29(41)21-10-12-23(13-11-21)39(17-16-20-8-6-5-7-9-20)19-22-18-34-28-26(35-22)27(32)37-31(33)38-28/h5-13,18,24H,3-4,14-17,19H2,1-2H3,(H,36,41)(H4,32,33,34,37,38)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=133.513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.68 g/mol
• logS: -6.55694
• SlogP: 3.10467
• Reactive groups: 1

Topological Properties

• Globularity: 0.0674193
• Sterimol/B1: 2.90809
• Sterimol/B2: 4.29791
• Sterimol/B3: 5.58905
• Sterimol/B4: 12.5941
• Sterimol/L: 19.7632

Surface and Volume Properties

• Accessible surface: 992.835
• Positive charged surface: 667.98
• Negative charged surface: 324.855
• Volume: 570.25
• Hydrophobic surface: 622.632
• Hydrophilic surface: 370.203

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