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ENAMINE-ZINC03470322

 MMsINC code: MMs01461086
Type: Neutral
Formula: C19H22N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)N2CCCC2)=O)c1C
InChI:   InChI=1/C19H22N2O5/c1-13-17(14(2)26-20-13)11-24-16-7-5-6-15(10-16)19(23)25-12-18(22)21-8-3-4-9-21/h5-7,10H,3-4,8-9,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -3.47698  SlogP: 2.91604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507557  Sterimol/B1: 2.22132  Sterimol/B2: 3.56563  Sterimol/B3: 5.23459
  Sterimol/B4: 7.0578  Sterimol/L: 20.377 
 
 Surface and Volume Properties
  Accessible surface: 655.381  Positive charged surface: 416.504  Negative charged surface: 238.876  Volume: 342
  Hydrophobic surface: 545.413  Hydrophilic surface: 109.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.