ALFAAESAR-ZINC04691947

MMsINC code: MMs00024959

• Type: Neutral
• Formula: C₃₄H₃₈N₄O₄
• SMILES: OC(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(O)=O)c5C)C(CC)=C4C)c(CC)c3C)C=1C
• InChI: InChI=1/C34H38N4O4/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/h13-16,35,38H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

Potential Energy
Epot(MMFF94)=87.9085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.702 g/mol
• logS: -5.7753
• SlogP: 5.31278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368062
• Sterimol/B1: 2.34533
• Sterimol/B2: 4.05268
• Sterimol/B3: 4.09609
• Sterimol/B4: 10.8396
• Sterimol/L: 18.3526

Surface and Volume Properties

• Accessible surface: 873.831
• Positive charged surface: 520.543
• Negative charged surface: 353.288
• Volume: 561.875
• Hydrophobic surface: 612.547
• Hydrophilic surface: 261.284

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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