PUBCHEM-ZINC05386246

MMsINC code: MMs03254908

• Type: Neutral
• Formula: C₂₈H₃₈N₈O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(OCCCC)=O)CCCC
• InChI: InChI=1/C28H38N8O5/c1-4-6-14-40-22(37)13-12-21(27(39)41-15-7-5-2)33-26(38)18-8-10-20(11-9-18)36(3)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h8-11,16,21H,4-7,12-15,17H2,1-3H3,(H,33,38)(H4,29,30,31,34,35)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=109.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.663 g/mol
• logS: -6.16155
• SlogP: 3.0522
• Reactive groups: 1

Topological Properties

• Globularity: 0.0346088
• Sterimol/B1: 2.45345
• Sterimol/B2: 3.61456
• Sterimol/B3: 3.91495
• Sterimol/B4: 16.4306
• Sterimol/L: 22.7408

Surface and Volume Properties

• Accessible surface: 972.758
• Positive charged surface: 714.041
• Negative charged surface: 258.717
• Volume: 546.375
• Hydrophobic surface: 613.421
• Hydrophilic surface: 359.337

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