NCID-ZINC05218121

MMsINC code: MMs02450346

• Type: Neutral
• Formula: C₂₄H₂₄N₆O₁₀
• SMILES: O1C(C[N+](=O)[O-])C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C24H24N6O10/c1-12(31)37-18-16(9-30(35)36)40-24(20(39-14(3)33)19(18)38-13(2)32)29-11-27-17-21(25-10-26-22(17)29)28-23(34)15-7-5-4-6-8-15/h4-8,10-11,16,18-20,24H,9H2,1-3H3,(H,25,26,28,34)/t16-,18-,19-,20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=153.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.488 g/mol
• logS: -5.82671
• SlogP: 1.1433
• Reactive groups: 1

Topological Properties

• Globularity: 0.128027
• Sterimol/B1: 2.22622
• Sterimol/B2: 2.48316
• Sterimol/B3: 7.92871
• Sterimol/B4: 10.9193
• Sterimol/L: 18.2686

Surface and Volume Properties

• Accessible surface: 745.474
• Positive charged surface: 409.655
• Negative charged surface: 335.82
• Volume: 462.625
• Hydrophobic surface: 492.918
• Hydrophilic surface: 252.556

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0