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ENAMINE-ZINC02649994

 MMsINC code: MMs01274727
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1\C=C\C(OCC(=O)NC)=O)-c1ccccc1
InChI:   InChI=1/C23H21N3O5/c1-24-21(27)15-31-22(28)10-8-17-14-26(18-5-3-2-4-6-18)25-23(17)16-7-9-19-20(13-16)30-12-11-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.24369  SlogP: 2.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015104  Sterimol/B1: 2.64226  Sterimol/B2: 3.38866  Sterimol/B3: 6.17793
  Sterimol/B4: 10.318  Sterimol/L: 19.8926 
 
 Surface and Volume Properties
  Accessible surface: 735.403  Positive charged surface: 466.705  Negative charged surface: 268.698  Volume: 389.5
  Hydrophobic surface: 581.777  Hydrophilic surface: 153.626
 
 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.