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ENAMINE-ZINC03188020

 MMsINC code: MMs01300087
Type: Neutral
Formula: C24H22N2O5
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1\C=C(\C(=O)C)/C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C24H22N2O5/c1-3-29-24(28)20(16(2)27)13-18-15-26(19-7-5-4-6-8-19)25-23(18)17-9-10-21-22(14-17)31-12-11-30-21/h4-10,13-15H,3,11-12H2,1-2H3/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.74663  SlogP: 3.846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256375  Sterimol/B1: 2.45533  Sterimol/B2: 3.14925  Sterimol/B3: 3.23083
  Sterimol/B4: 13.3163  Sterimol/L: 17.3727 
 
 Surface and Volume Properties
  Accessible surface: 707.607  Positive charged surface: 429.211  Negative charged surface: 278.396  Volume: 394.375
  Hydrophobic surface: 576.137  Hydrophilic surface: 131.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.