NCID-ZINC05924861

MMsINC code: MMs02511949

• Type: Neutral
• Formula: C₂₄H₂₄N₈O₆
• SMILES: O1C(Cn2nnc(c2)CN2C=CC(=NC2=O)NC(=O)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C24H24N8O6/c1-14-10-32(24(37)27-21(14)34)20-9-17(33)18(38-20)13-31-12-16(28-29-31)11-30-8-7-19(26-23(30)36)25-22(35)15-5-3-2-4-6-15/h2-8,10,12,17-18,20,33H,9,11,13H2,1H3,(H,27,34,37)(H,25,26,35,36)/t17-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=56.3752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.506 g/mol
• logS: -3.23308
• SlogP: 1.0202
• Reactive groups: 0

Topological Properties

• Globularity: 0.054822
• Sterimol/B1: 2.19033
• Sterimol/B2: 3.53099
• Sterimol/B3: 6.20746
• Sterimol/B4: 8.86768
• Sterimol/L: 24.1291

Surface and Volume Properties

• Accessible surface: 818.667
• Positive charged surface: 486.054
• Negative charged surface: 332.613
• Volume: 454.875
• Hydrophobic surface: 508.798
• Hydrophilic surface: 309.869

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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