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ENAMINE-ZINC03203774

 MMsINC code: MMs01305198
Type: Neutral
Formula: C18H24N2O
SMILES:   O1CCN(CC1)C/1=CCC\C\1=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H24N2O/c1-19(2)17-8-6-15(7-9-17)14-16-4-3-5-18(16)20-10-12-21-13-11-20/h5-9,14H,3-4,10-13H2,1-2H3/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.47468  SlogP: 3.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660152  Sterimol/B1: 2.38072  Sterimol/B2: 2.83454  Sterimol/B3: 4.54916
  Sterimol/B4: 6.46903  Sterimol/L: 16.4295 
 
 Surface and Volume Properties
  Accessible surface: 553.299  Positive charged surface: 450.608  Negative charged surface: 102.691  Volume: 304.25
  Hydrophobic surface: 515.13  Hydrophilic surface: 38.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.