NCID-ZINC05105411

MMsINC code: MMs02441721

• Type: Neutral
• Formula: C₂₉H₃₃N₉O₅
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O
• InChI: InChI=1/C29H33N9O5/c1-38(16-20-15-33-25-23(34-20)24(30)36-28(31)37-25)21-12-10-19(11-13-21)26(39)35-22(27(40)41)9-5-6-14-32-29(42)43-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,15,22H,5-6,9,14,16-17H2,1H3,(H,32,42)(H,35,39)(H,40,41)(H4,30,31,33,36,37)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=112.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.641 g/mol
• logS: -5.79156
• SlogP: 3.0331
• Reactive groups: 0

Topological Properties

• Globularity: 0.068712
• Sterimol/B1: 2.46452
• Sterimol/B2: 6.19499
• Sterimol/B3: 8.10803
• Sterimol/B4: 9.32607
• Sterimol/L: 26.7709

Surface and Volume Properties

• Accessible surface: 977.343
• Positive charged surface: 666.474
• Negative charged surface: 310.869
• Volume: 541.625
• Hydrophobic surface: 559.07
• Hydrophilic surface: 418.273

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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