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ENAMINE-ZINC03381966

 MMsINC code: MMs01407509
Type: Neutral
Formula: C20H24N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2c(cccc2C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H24N2O5/c1-12-6-5-7-13(2)18(12)21-16(23)11-27-17(24)10-22-19(25)14-8-3-4-9-15(14)20(22)26/h5-7,14-15H,3-4,8-11H2,1-2H3,(H,21,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.01459  SlogP: 1.96034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325184  Sterimol/B1: 2.30983  Sterimol/B2: 3.17746  Sterimol/B3: 4.22884
  Sterimol/B4: 7.16761  Sterimol/L: 20.0757 
 
 Surface and Volume Properties
  Accessible surface: 645.415  Positive charged surface: 423.149  Negative charged surface: 222.267  Volume: 353.25
  Hydrophobic surface: 501.868  Hydrophilic surface: 143.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.