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CHEMSTAR-ZINC04511932

 MMsINC code: MMs01113860
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CCOc1ccc(OCCCCCC)cc1)c1ccccc1\C=N\NC(=O)C
InChI:   InChI=1/C23H30N2O4/c1-3-4-5-8-15-27-21-11-13-22(14-12-21)28-16-17-29-23-10-7-6-9-20(23)18-24-25-19(2)26/h6-7,9-14,18H,3-5,8,15-17H2,1-2H3,(H,25,26)/b24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.79773  SlogP: 4.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308016  Sterimol/B1: 2.75038  Sterimol/B2: 4.60746  Sterimol/B3: 5.52994
  Sterimol/B4: 6.53123  Sterimol/L: 23.8016 
 
 Surface and Volume Properties
  Accessible surface: 754.979  Positive charged surface: 548.251  Negative charged surface: 206.728  Volume: 408
  Hydrophobic surface: 662.118  Hydrophilic surface: 92.861
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.