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ENAMINE-ZINC03245852

 MMsINC code: MMs01327589
Type: Tautomer
Formula: C20H22N4O4
SMILES:   OC(=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)/b17-3-,24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -3.37099  SlogP: 3.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305706  Sterimol/B1: 2.00959  Sterimol/B2: 2.41774  Sterimol/B3: 4.28422
  Sterimol/B4: 11.6903  Sterimol/L: 15.2216 
 
 Surface and Volume Properties
  Accessible surface: 651.814  Positive charged surface: 359.196  Negative charged surface: 292.618  Volume: 361.25
  Hydrophobic surface: 405.172  Hydrophilic surface: 246.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1
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Parent related molecule:


MMs01327587
ENAMINE-ZINC03245852