PUBCHEM-ZINC04772279

MMsINC code: MMs03168742

• Type: Neutral
• Formula: C₂₈H₃₈N₈O₅
• SMILES: O(C(C)(C)C)C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(OC(C)(C)C)=O
• InChI: InChI=1/C28H38N8O5/c1-27(2,3)40-20(37)13-12-19(25(39)41-28(4,5)6)33-24(38)16-8-10-18(11-9-16)36(7)15-17-14-31-23-21(32-17)22(29)34-26(30)35-23/h8-11,14,19H,12-13,15H2,1-7H3,(H,33,38)(H4,29,30,31,34,35)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=152.262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.663 g/mol
• logS: -6.03641
• SlogP: 3.049
• Reactive groups: 1

Topological Properties

• Globularity: 0.0531747
• Sterimol/B1: 3.29635
• Sterimol/B2: 3.53951
• Sterimol/B3: 4.17575
• Sterimol/B4: 12.4173
• Sterimol/L: 19.4941

Surface and Volume Properties

• Accessible surface: 930.019
• Positive charged surface: 653.698
• Negative charged surface: 276.321
• Volume: 540.375
• Hydrophobic surface: 540.533
• Hydrophilic surface: 389.486

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