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CHEMBRIDGE-ZINC02885640

 MMsINC code: MMs00735729
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/C=C\c1ccccc1)C
InChI:   InChI=1/C22H24N2O3/c1-17-11-13-19(14-12-17)21(25)24-20(22(26)23-15-16-27-2)10-6-9-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3,(H,23,26)(H,24,25)/b9-6-,20-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.47868  SlogP: 3.08472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726864  Sterimol/B1: 3.25474  Sterimol/B2: 4.79964  Sterimol/B3: 6.53327
  Sterimol/B4: 9.39584  Sterimol/L: 16.1522 
 
 Surface and Volume Properties
  Accessible surface: 696.397  Positive charged surface: 446.548  Negative charged surface: 249.849  Volume: 370
  Hydrophobic surface: 629.331  Hydrophilic surface: 67.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.