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ASINEX-ZINC04660854

 MMsINC code: MMs00358245
Type: Neutral
Formula: C23H19N3O5
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C\c3c4c(n(c3)C(=O)C)cccc4)\C(=O)NC2=O)
cc1
InChI:   InChI=1/C23H19N3O5/c1-3-31-17-10-8-16(9-11-17)26-22(29)19(21(28)24-23(26)30)12-15-13-25(14(2)27)20-7-5-4-6-18(15)20/h4-13H,3H2,1-2H3,(H,24,28,30)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.48514  SlogP: 3.3665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143832  Sterimol/B1: 2.96638  Sterimol/B2: 3.60713  Sterimol/B3: 6.0617
  Sterimol/B4: 9.11054  Sterimol/L: 16.8956 
 
 Surface and Volume Properties
  Accessible surface: 669.771  Positive charged surface: 379.616  Negative charged surface: 285.394  Volume: 376.625
  Hydrophobic surface: 476.657  Hydrophilic surface: 193.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.