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CHEMBRIDGE-ZINC00038536

 MMsINC code: MMs00584222
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H22N2O2/c1-11(2)15-7-6-12(3)8-16(15)21-10-17(20)19-14(5)9-13(4)18-19/h6-9,11H,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -4.23857  SlogP: 3.65096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03995  Sterimol/B1: 1.969  Sterimol/B2: 3.62016  Sterimol/B3: 3.62847
  Sterimol/B4: 8.76632  Sterimol/L: 14.6977 
 
 Surface and Volume Properties
  Accessible surface: 577.484  Positive charged surface: 375.693  Negative charged surface: 201.791  Volume: 299.25
  Hydrophobic surface: 490.54  Hydrophilic surface: 86.944
 
 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.