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ENAMINE-ZINC03250399

 MMsINC code: MMs01330347
Type: Neutral
Formula: C25H23NO4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O
InChI:   InChI=1/C25H23NO4/c1-3-17-12-14-18(15-13-17)26-24(27)16(2)29-25(28)23-19-8-4-6-10-21(19)30-22-11-7-5-9-20(22)23/h4-16,23H,3H2,1-2H3,(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -7.33227  SlogP: 5.05697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693298  Sterimol/B1: 2.81974  Sterimol/B2: 4.85937  Sterimol/B3: 5.46433
  Sterimol/B4: 7.37786  Sterimol/L: 19.8109 
 
 Surface and Volume Properties
  Accessible surface: 700.011  Positive charged surface: 413.312  Negative charged surface: 286.699  Volume: 391
  Hydrophobic surface: 600.832  Hydrophilic surface: 99.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.