ALFAAESAR-ZINC03977863

MMsINC code: MMs00024461

• Type: Ionized
• Formula: C₃₄H₃₂N₄O₄-2
• SMILES: O=C([O-])CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(=O)[O-])c5C)C(C=C)=C4C)c(C=C)c3C)C=1C
• InChI: InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

Potential Energy
Epot(MMFF94)=75.2065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.654 g/mol
• logS: -6.69085
• SlogP: 2.50001
• Reactive groups: 0

Topological Properties

• Globularity: 0.120437
• Sterimol/B1: 2.32923
• Sterimol/B2: 4.93319
• Sterimol/B3: 6.21904
• Sterimol/B4: 12.3853
• Sterimol/L: 17.2314

Surface and Volume Properties

• Accessible surface: 860.83
• Positive charged surface: 467.666
• Negative charged surface: 389.154
• Volume: 548.625
• Hydrophobic surface: 584.908
• Hydrophilic surface: 275.922

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0