NCID-ZINC05022547

MMsINC code: MMs02428931

• Type: Neutral
• Formula: C₂₄H₃₂N₁₀O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCNc3ncnc4n(cnc34)C3OC(CO)C(O)C3O)c2nc1
• InChI: InChI=1/C24H32N10O8/c35-5-11-15(37)17(39)23(41-11)33-9-31-13-19(27-7-29-21(13)33)25-3-1-2-4-26-20-14-22(30-8-28-20)34(10-32-14)24-18(40)16(38)12(6-36)42-24/h7-12,15-18,23-24,35-40H,1-6H2,(H,25,27,29)(H,26,28,30)/t11-,12-,15+,16+,17+,18+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=191.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.582 g/mol
• logS: -2.88952
• SlogP: -2.3158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0132577
• Sterimol/B1: 2.55265
• Sterimol/B2: 3.23034
• Sterimol/B3: 4.51021
• Sterimol/B4: 8.46997
• Sterimol/L: 28.3076

Surface and Volume Properties

• Accessible surface: 911.934
• Positive charged surface: 740.585
• Negative charged surface: 171.349
• Volume: 508.5
• Hydrophobic surface: 436.381
• Hydrophilic surface: 475.553

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0