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IBS-ZINC02054579

 MMsINC code: MMs01781160
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(cc1)/C(/NO)=C/CC\C=C(\NO)/c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-3-27-19-13-9-17(10-14-19)21(23-25)7-5-6-8-22(24-26)18-11-15-20(16-12-18)28-4-2/h7-16,23-26H,3-6H2,1-2H3/b21-7+,22-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.7776  SlogP: 4.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285296  Sterimol/B1: 2.23996  Sterimol/B2: 5.41227  Sterimol/B3: 7.51941
  Sterimol/B4: 8.18659  Sterimol/L: 17.6403 
 
 Surface and Volume Properties
  Accessible surface: 729.335  Positive charged surface: 504.013  Negative charged surface: 225.322  Volume: 386.75
  Hydrophobic surface: 490.085  Hydrophilic surface: 239.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.