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PUBCHEM-ZINC01468219

 MMsINC code: MMs02810367
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(CC)c1ccc(cc1)\C=C\1/N2C(=NC/1=O)CCCCC2
InChI:   InChI=1/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)12-15-17(20)18-16-6-4-3-5-11-19(15)16/h7-10,12H,2-6,11H2,1H3/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.64097  SlogP: 3.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815453  Sterimol/B1: 2.93317  Sterimol/B2: 3.47514  Sterimol/B3: 3.62549
  Sterimol/B4: 6.68194  Sterimol/L: 14.4994 
 
 Surface and Volume Properties
  Accessible surface: 516.167  Positive charged surface: 342.298  Negative charged surface: 173.869  Volume: 282
  Hydrophobic surface: 408.454  Hydrophilic surface: 107.713
 
 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.