NCID-ZINC05022525

MMsINC code: MMs02428930

• Type: Ionized
• Formula: C₂₄H₃₀N₁₀O₈-2
• SMILES: O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCNc3ncnc4n(cnc34)C3OC(CO)C(O)C3[O-])c2nc1
• InChI: InChI=1/C24H30N10O8/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/h7-12,15-18,23-24,35-38H,1-6H2,(H,25,27,29)(H,26,28,30)/q-2/t11-,12-,15+,16+,17+,18+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=109.059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.566 g/mol
• logS: -3.03256
• SlogP: -1.4394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0127908
• Sterimol/B1: 2.56523
• Sterimol/B2: 3.2276
• Sterimol/B3: 4.36065
• Sterimol/B4: 8.34032
• Sterimol/L: 28.3706

Surface and Volume Properties

• Accessible surface: 884.679
• Positive charged surface: 652.697
• Negative charged surface: 231.982
• Volume: 498.5
• Hydrophobic surface: 463.024
• Hydrophilic surface: 421.655

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 2
• 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