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ENAMINE-ZINC03245852

 MMsINC code: MMs01327591
Type: Ionized
Formula: C20H20N4O4-2
SMILES:   O=C([O-])c1ccc(NN\C(\C(=N\Nc2ccc(cc2)C(=O)[O-])\CC)=C/C)cc1
InChI:   InChI=1/C20H22N4O4/c1-3-17(23-21-15-9-5-13(6-10-15)19(25)26)18(4-2)24-22-16-11-7-14(8-12-16)20(27)28/h3,5-12,21-23H,4H2,1-2H3,(H,25,26)(H,27,28)/p-2/b17-3+,24-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -3.89189  SlogP: 1.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178017  Sterimol/B1: 2.15792  Sterimol/B2: 3.50925  Sterimol/B3: 7.13739
  Sterimol/B4: 8.62687  Sterimol/L: 18.0572 
 
 Surface and Volume Properties
  Accessible surface: 675.712  Positive charged surface: 338.716  Negative charged surface: 336.996  Volume: 362.375
  Hydrophobic surface: 431.9  Hydrophilic surface: 243.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01327587
ENAMINE-ZINC03245852