NCID-ZINC05722538

MMsINC code: MMs02489397

• Type: Tautomer
• Formula: C₂₉H₂₇N₅O₆
• SMILES: Oc1ccccc1C(=O)NN\C(=C\C(=O)c1[n+]([O-])c2c([n+]([O-])c1C)cccc2)\C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1/C29H27N5O6/c1-17(2)19-10-4-6-12-21(19)30-29(38)22(31-32-28(37)20-11-5-9-15-25(20)35)16-26(36)27-18(3)33(39)23-13-7-8-14-24(23)34(27)40/h4-17,31,35H,1-3H3,(H,30,38)(H,32,37)/b22-16+

Potential Energy
Epot(MMFF94)=199.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.564 g/mol
• logS: -7.1564
• SlogP: 2.88392
• Reactive groups: 1

Topological Properties

• Globularity: 0.163271
• Sterimol/B1: 2.1562
• Sterimol/B2: 7.12944
• Sterimol/B3: 8.18737
• Sterimol/B4: 9.39263
• Sterimol/L: 18.3881

Surface and Volume Properties

• Accessible surface: 839.38
• Positive charged surface: 452.319
• Negative charged surface: 387.061
• Volume: 495.375
• Hydrophobic surface: 619.564
• Hydrophilic surface: 219.816

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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