NCID-ZINC01728310

MMsINC code: MMs02351715

• Type: Neutral
• Formula: C₂₁H₂₄N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc2C)nc(nc3N)N)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H24N8O5/c1-10-14(25-16-17(22)27-21(23)28-18(16)24-10)9-29(2)12-5-3-11(4-6-12)19(32)26-13(20(33)34)7-8-15(30)31/h3-6,13H,7-9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=103.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.474 g/mol
• logS: -3.56188
• SlogP: 0.84322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498489
• Sterimol/B1: 3.24524
• Sterimol/B2: 3.83563
• Sterimol/B3: 4.18332
• Sterimol/B4: 8.94928
• Sterimol/L: 17.1791

Surface and Volume Properties

• Accessible surface: 733.469
• Positive charged surface: 485.725
• Negative charged surface: 247.744
• Volume: 413.125
• Hydrophobic surface: 302.085
• Hydrophilic surface: 431.384

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0