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ENAMINE-ZINC05210907

 MMsINC code: MMs01597375
Type: Neutral
Formula: C18H22N4O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C18H22N4O4/c1-11(2)19-18(25)20-15(23)10-26-17(24)16-12(3)21-22(13(16)4)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H2,19,20,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.60282  SlogP: 1.88014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532544  Sterimol/B1: 2.25194  Sterimol/B2: 4.27936  Sterimol/B3: 4.33468
  Sterimol/B4: 7.49597  Sterimol/L: 20.579 
 
 Surface and Volume Properties
  Accessible surface: 669.182  Positive charged surface: 405.635  Negative charged surface: 263.547  Volume: 342.5
  Hydrophobic surface: 477.182  Hydrophilic surface: 192
 
 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.