ALFAAESAR-ZINC04683165

MMsINC code: MMs00024949

• Type: Neutral
• Formula: C₃₆H₄₂N₄O₄
• SMILES: O(C(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(OC)=O)c5C)C(CC)=C4C)c(CC)c3C)C=1C)C
• InChI: InChI=1/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37,40H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-

Potential Energy
Epot(MMFF94)=108.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.756 g/mol
• logS: -6.59996
• SlogP: 5.48958
• Reactive groups: 1

Topological Properties

• Globularity: 0.0319339
• Sterimol/B1: 2.53882
• Sterimol/B2: 3.95037
• Sterimol/B3: 4.14245
• Sterimol/B4: 10.8019
• Sterimol/L: 19.6453

Surface and Volume Properties

• Accessible surface: 933.387
• Positive charged surface: 619.584
• Negative charged surface: 313.803
• Volume: 603.375
• Hydrophobic surface: 782.925
• Hydrophilic surface: 150.462

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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