NCID-ZINC04803679

MMsINC code: MMs02408126

• Type: Neutral
• Formula: C₂₅H₂₄N₈O₄
• SMILES: O=C(NCC(=O)NCCCNC(=O)CNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
• InChI: InChI=1/C25H24N8O4/c34-22(14-30-24(36)20-12-28-16-6-1-3-8-18(16)32-20)26-10-5-11-27-23(35)15-31-25(37)21-13-29-17-7-2-4-9-19(17)33-21/h1-4,6-9,12-13H,5,10-11,14-15H2,(H,26,34)(H,27,35)(H,30,36)(H,31,37)

Potential Energy
Epot(MMFF94)=149.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.519 g/mol
• logS: -2.92263
• SlogP: 0.3553
• Reactive groups: 0

Topological Properties

• Globularity: 0.00203272
• Sterimol/B1: 2.37521
• Sterimol/B2: 2.37585
• Sterimol/B3: 3.15802
• Sterimol/B4: 7.45353
• Sterimol/L: 28.8088

Surface and Volume Properties

• Accessible surface: 854.724
• Positive charged surface: 562.419
• Negative charged surface: 292.306
• Volume: 455.25
• Hydrophobic surface: 570.982
• Hydrophilic surface: 283.742

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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