NCID-ZINC05011385

MMsINC code: MMs02427724

• Type: Neutral
• Formula: C₂₂H₂₅N₁₁O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(NCc2nc3-c4n(nnn4)C(=Nc3nn2)N)cc1)CCC(OCC)=O)CC
• InChI: InChI=1/C22H25N11O5/c1-3-37-16(34)10-9-14(21(36)38-4-2)25-20(35)12-5-7-13(8-6-12)24-11-15-26-17-18(29-28-15)27-22(23)33-19(17)30-31-32-33/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,35)(H2,23,27,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=147.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.514 g/mol
• logS: -4.32272
• SlogP: 0.2163
• Reactive groups: 1

Topological Properties

• Globularity: 0.0311021
• Sterimol/B1: 2.19737
• Sterimol/B2: 3.75008
• Sterimol/B3: 4.59627
• Sterimol/B4: 13.0974
• Sterimol/L: 23.1358

Surface and Volume Properties

• Accessible surface: 867.763
• Positive charged surface: 519.044
• Negative charged surface: 314.704
• Volume: 458
• Hydrophobic surface: 478.073
• Hydrophilic surface: 389.69

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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