PUBCHEM-ZINC04823049

MMsINC code: MMs03175338

• Type: Neutral
• Formula: C₃₃H₃₄N₁₀O₃
• SMILES: O=C(NC(CCC(=O)NCc1ccccc1)C(=O)NCc1ccccc1)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1
• InChI: InChI=1/C33H34N10O3/c34-29-28-30(43-33(35)42-29)38-20-25(40-28)19-36-24-13-11-23(12-14-24)31(45)41-26(32(46)39-18-22-9-5-2-6-10-22)15-16-27(44)37-17-21-7-3-1-4-8-21/h1-14,20,26,36H,15-19H2,(H,37,44)(H,39,46)(H,41,45)(H4,34,35,38,42,43)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=119.474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.702 g/mol
• logS: -7.0068
• SlogP: 3.5069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321168
• Sterimol/B1: 2.46979
• Sterimol/B2: 4.00171
• Sterimol/B3: 4.38057
• Sterimol/B4: 15.9833
• Sterimol/L: 26.5063

Surface and Volume Properties

• Accessible surface: 1054.53
• Positive charged surface: 677.341
• Negative charged surface: 377.188
• Volume: 582.875
• Hydrophobic surface: 687.125
• Hydrophilic surface: 367.405

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0