NCID-ZINC04803686

MMsINC code: MMs02408128

• Type: Neutral
• Formula: C₂₈H₃₀N₈O₄
• SMILES: O=C(NCC(=O)NCCCCCCNC(=O)CNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
• InChI: InChI=1/C28H30N8O4/c37-25(17-33-27(39)23-15-31-19-9-3-5-11-21(19)35-23)29-13-7-1-2-8-14-30-26(38)18-34-28(40)24-16-32-20-10-4-6-12-22(20)36-24/h3-6,9-12,15-16H,1-2,7-8,13-14,17-18H2,(H,29,37)(H,30,38)(H,33,39)(H,34,40)

Potential Energy
Epot(MMFF94)=149.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.6 g/mol
• logS: -3.52794
• SlogP: 1.5256
• Reactive groups: 0

Topological Properties

• Globularity: 0.00215843
• Sterimol/B1: 2.37502
• Sterimol/B2: 2.37593
• Sterimol/B3: 3.35199
• Sterimol/B4: 6.96741
• Sterimol/L: 33.195

Surface and Volume Properties

• Accessible surface: 942.434
• Positive charged surface: 636.747
• Negative charged surface: 305.687
• Volume: 513.375
• Hydrophobic surface: 662.793
• Hydrophilic surface: 279.641

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