ALFAAESAR-ZINC05224124

MMsINC code: MMs00025295

• Type: Ionized
• Formula: C₃₄H₃₂N₄O₄-2
• SMILES: O=C([O-])CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(C)c5C=C)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C=1C
• InChI: InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-29-22(8-2)18(4)26(36-29)15-31-24(10-12-34(41)42)20(6)28(38-31)16-32-23(9-11-33(39)40)19(5)27(37-32)14-30(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-15-,27-14-,28-16-,29-13-,30-14-,31-15-,32-16-

Potential Energy
Epot(MMFF94)=72.1657 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: 0.0465795
• Sterimol/B1: 3.11746
• Sterimol/B2: 3.48111
• Sterimol/B3: 4.07911
• Sterimol/B4: 14.3792
• Sterimol/L: 18.0294

Surface and Volume Properties

• Accessible surface: 847.476
• Positive charged surface: 455.502
• Negative charged surface: 388.649
• Volume: 546.75
• Hydrophobic surface: 576.014
• Hydrophilic surface: 271.462

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