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CHEMBLOCK-ZINC01800341

 MMsINC code: MMs00528800
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C22H20N2O4/c1-28-21(26)24(19-15-9-4-10-16-19)23-20(25)22(27,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-16,27H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.17555  SlogP: 3.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188117  Sterimol/B1: 2.01167  Sterimol/B2: 3.2839  Sterimol/B3: 5.19092
  Sterimol/B4: 11.5123  Sterimol/L: 14.6433 
 
 Surface and Volume Properties
  Accessible surface: 636.773  Positive charged surface: 385.493  Negative charged surface: 251.28  Volume: 359.625
  Hydrophobic surface: 570.103  Hydrophilic surface: 66.67
 
 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.