NCID-ZINC04691948

MMsINC code: MMs02393577

• Type: Neutral
• Formula: C₃₆H₃₈N₄O₄
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(C=C)=C4C)c(C=C)c3C)C=1C)C
• InChI: InChI=1/C36H38N4O4/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/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-

Potential Energy
Epot(MMFF94)=132.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.724 g/mol
• logS: -6.99461
• SlogP: 5.34621
• Reactive groups: 1

Topological Properties

• Globularity: 0.0528143
• Sterimol/B1: 2.79601
• Sterimol/B2: 3.77004
• Sterimol/B3: 5.42891
• Sterimol/B4: 12.0242
• Sterimol/L: 19.3861

Surface and Volume Properties

• Accessible surface: 924.354
• Positive charged surface: 587.922
• Negative charged surface: 332.258
• Volume: 593.125
• Hydrophobic surface: 759.659
• Hydrophilic surface: 164.695

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