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ENAMINE-ZINC03885108

 MMsINC code: MMs01527006
Type: Neutral
Formula: C23H18N2O2
SMILES:   O(c1n(nc(C)c1C=O)-c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H18N2O2/c1-17-22(16-26)23(25(24-17)20-10-6-3-7-11-20)27-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.37864  SlogP: 5.45252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112213  Sterimol/B1: 2.90782  Sterimol/B2: 3.35606  Sterimol/B3: 5.59359
  Sterimol/B4: 9.87683  Sterimol/L: 16.1261 
 
 Surface and Volume Properties
  Accessible surface: 612.304  Positive charged surface: 313.887  Negative charged surface: 287.302  Volume: 345.75
  Hydrophobic surface: 550.65  Hydrophilic surface: 61.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.