CHEMBLOCK-ZINC04629687

MMsINC code: MMs00567179

• Type: Neutral
• Formula: C₂₃H₁₉N₃O₄
• SMILES: O=C1C(C(=O)C)C2(N(CCc3c4c([nH]c3)cccc4)C1=O)c1c(NC2=O)cccc1
• InChI: InChI=1/C23H19N3O4/c1-13(27)19-20(28)21(29)26(11-10-14-12-24-17-8-4-2-6-15(14)17)23(19)16-7-3-5-9-18(16)25-22(23)30/h2-9,12,19,24H,10-11H2,1H3,(H,25,30)/t19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=89.6319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.422 g/mol
• logS: -4.4706
• SlogP: 2.48597
• Reactive groups: 0

Topological Properties

• Globularity: 0.113965
• Sterimol/B1: 3.876
• Sterimol/B2: 5.41519
• Sterimol/B3: 5.43693
• Sterimol/B4: 5.96635
• Sterimol/L: 16.2785

Surface and Volume Properties

• Accessible surface: 599.971
• Positive charged surface: 319.91
• Negative charged surface: 276.582
• Volume: 364.875
• Hydrophobic surface: 387.46
• Hydrophilic surface: 212.511

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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