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ASINEX-ZINC02955881

 MMsINC code: MMs00281943
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NCCOC(=O)C
InChI:   InChI=1/C21H22N2O5/c1-15(24)28-13-12-22-21(26)18(14-16-8-4-3-5-9-16)23-20(25)17-10-6-7-11-19(17)27-2/h3-11,14H,12-13H2,1-2H3,(H,22,26)(H,23,25)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.50876  SlogP: 2.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660704  Sterimol/B1: 3.16476  Sterimol/B2: 4.72364  Sterimol/B3: 5.3138
  Sterimol/B4: 7.47356  Sterimol/L: 18.1964 
 
 Surface and Volume Properties
  Accessible surface: 684.041  Positive charged surface: 434.411  Negative charged surface: 249.63  Volume: 365.875
  Hydrophobic surface: 576.061  Hydrophilic surface: 107.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.