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ASINEX-ZINC05005411

 MMsINC code: MMs00433714
Type: Neutral
Formula: C23H19N3O5
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C)-c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C23H19N3O5/c1-2-13-24-23(28)20(25-22(27)16-7-4-3-5-8-16)15-19-11-12-21(31-19)17-9-6-10-18(14-17)26(29)30/h2-12,14-15H,1,13H2,(H,24,28)(H,25,27)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -7.47606  SlogP: 3.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065559  Sterimol/B1: 2.097  Sterimol/B2: 2.41279  Sterimol/B3: 5.93522
  Sterimol/B4: 10.0933  Sterimol/L: 18.9197 
 
 Surface and Volume Properties
  Accessible surface: 684.148  Positive charged surface: 335.933  Negative charged surface: 348.215  Volume: 385.75
  Hydrophobic surface: 499.852  Hydrophilic surface: 184.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.