NCID-ZINC04714880

MMsINC code: MMs02395806

• Type: Neutral
• Formula: C₂₂H₂₆N₃O₉+
• SMILES: OC12C(C([N+](N)(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C22H25N3O9/c1-21(33)7-5-4-6-8(26)9(7)15(27)10-12(21)17(29)13-14(25(2,3)24)16(28)11(20(23)32)19(31)22(13,34)18(10)30/h4-6,10,12-14,17,29,33-34H,24H2,1-3H3,(H3-,23,26,27,28,31,32)/p+1/t10-,12+,13+,14-,17+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=234.511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.462 g/mol
• logS: -2.36083
• SlogP: -2.1704
• Reactive groups: 1

Topological Properties

• Globularity: 0.190273
• Sterimol/B1: 2.11782
• Sterimol/B2: 4.65289
• Sterimol/B3: 5.55251
• Sterimol/B4: 6.80024
• Sterimol/L: 15.2785

Surface and Volume Properties

• Accessible surface: 610.07
• Positive charged surface: 408.626
• Negative charged surface: 201.444
• Volume: 392.125
• Hydrophobic surface: 249.766
• Hydrophilic surface: 360.304

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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