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CHEMBRIDGE-ZINC01225855

 MMsINC code: MMs00690566
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCCCC1
InChI:   InChI=1/C23H26N2O3/c1-2-28-21-14-8-7-13-19(21)17-20(23(27)25-15-9-4-10-16-25)24-22(26)18-11-5-3-6-12-18/h3,5-8,11-14,17H,2,4,9-10,15-16H2,1H3,(H,24,26)/b20-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.0686  SlogP: 3.8687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17871  Sterimol/B1: 2.30881  Sterimol/B2: 2.84356  Sterimol/B3: 6.47919
  Sterimol/B4: 10.0998  Sterimol/L: 15.9348 
 
 Surface and Volume Properties
  Accessible surface: 653.312  Positive charged surface: 431.158  Negative charged surface: 222.154  Volume: 379.5
  Hydrophobic surface: 589.779  Hydrophilic surface: 63.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.