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ASINEX-ZINC05005406

 MMsINC code: MMs00433710
Type: Neutral
Formula: C23H21N3O5
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCC)-c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C23H21N3O5/c1-2-14-24-23(28)20(25-22(27)17-6-4-3-5-7-17)15-19-12-13-21(31-19)16-8-10-18(11-9-16)26(29)30/h3-13,15H,2,14H2,1H3,(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)=130.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -7.50881  SlogP: 4.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232706  Sterimol/B1: 2.16997  Sterimol/B2: 2.7169  Sterimol/B3: 4.21446
  Sterimol/B4: 10.3708  Sterimol/L: 20.5337 
 
 Surface and Volume Properties
  Accessible surface: 687.757  Positive charged surface: 346.332  Negative charged surface: 341.425  Volume: 389.25
  Hydrophobic surface: 520.717  Hydrophilic surface: 167.04
 
 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.