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ENAMINE-ZINC05210911

 MMsINC code: MMs01597378
Type: Neutral
Formula: C21H20N4O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C21H20N4O4/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)21(28)29-13-18(26)22-23-20(27)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H,22,26)(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.77226  SlogP: 2.10714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056156  Sterimol/B1: 2.17279  Sterimol/B2: 2.24411  Sterimol/B3: 6.17823
  Sterimol/B4: 7.24442  Sterimol/L: 21.8957 
 
 Surface and Volume Properties
  Accessible surface: 701.445  Positive charged surface: 376.893  Negative charged surface: 324.552  Volume: 367.75
  Hydrophobic surface: 545.003  Hydrophilic surface: 156.442
 
 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.