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ASINEX-ZINC05005410

 MMsINC code: MMs00433713
Type: Neutral
Formula: C23H21N3O5
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C)C)-c1cc([N+](=O)[O-]
)ccc1
InChI:   InChI=1/C23H21N3O5/c1-15(2)24-23(28)20(25-22(27)16-7-4-3-5-8-16)14-19-11-12-21(31-19)17-9-6-10-18(13-17)26(29)30/h3-15H,1-2H3,(H,24,28)(H,25,27)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -7.63425  SlogP: 4.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558356  Sterimol/B1: 2.34927  Sterimol/B2: 3.20499  Sterimol/B3: 5.65482
  Sterimol/B4: 8.49054  Sterimol/L: 18.9261 
 
 Surface and Volume Properties
  Accessible surface: 660.358  Positive charged surface: 339.634  Negative charged surface: 320.724  Volume: 391.25
  Hydrophobic surface: 504.817  Hydrophilic surface: 155.541
 
 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.