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CHEMBRIDGE-ZINC02818264

 MMsINC code: MMs00718308
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C\c1ccccc1)/C(=O)NCCCC
InChI:   InChI=1/C23H26N2O3/c1-3-4-16-24-23(27)21(17-19-10-13-20(28-2)14-11-19)25-22(26)15-12-18-8-6-5-7-9-18/h5-15,17H,3-4,16H2,1-2H3,(H,24,27)(H,25,26)/b15-12+,21-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.64325  SlogP: 3.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435105  Sterimol/B1: 3.3534  Sterimol/B2: 3.73205  Sterimol/B3: 6.99186
  Sterimol/B4: 8.15212  Sterimol/L: 18.718 
 
 Surface and Volume Properties
  Accessible surface: 716.437  Positive charged surface: 458.24  Negative charged surface: 258.197  Volume: 385.75
  Hydrophobic surface: 614.113  Hydrophilic surface: 102.324
 
 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.