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ENAMINE-ZINC05210951

 MMsINC code: MMs01597407
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C23H20N2O4/c1-14-9-10-19-17(12-21(26)29-20(19)11-14)13-28-23(27)22-15(2)24-25(16(22)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -6.21127  SlogP: 3.95696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752776  Sterimol/B1: 3.19146  Sterimol/B2: 3.56482  Sterimol/B3: 6.02054
  Sterimol/B4: 6.48924  Sterimol/L: 20.4138 
 
 Surface and Volume Properties
  Accessible surface: 679.289  Positive charged surface: 365.87  Negative charged surface: 313.419  Volume: 368.625
  Hydrophobic surface: 566.151  Hydrophilic surface: 113.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.