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ENAMINE-ZINC03238851

 MMsINC code: MMs01323540
Type: Neutral
Formula: C18H21N3O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1ncc(nc1)C
InChI:   InChI=1/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -1.81934  SlogP: 1.31789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588226  Sterimol/B1: 3.18356  Sterimol/B2: 3.95983  Sterimol/B3: 5.02338
  Sterimol/B4: 5.62506  Sterimol/L: 21.9116 
 
 Surface and Volume Properties
  Accessible surface: 672.437  Positive charged surface: 512.693  Negative charged surface: 159.744  Volume: 339.375
  Hydrophobic surface: 529.381  Hydrophilic surface: 143.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.