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PUBCHEM-ZINC06247092

 MMsINC code: MMs03636772
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)C1CCCN(C1)C(CC)c1cccnc1
InChI:   InChI=1/C14H20N2O2/c1-2-13(11-5-3-7-15-9-11)16-8-4-6-12(10-16)14(17)18/h3,5,7,9,12-13H,2,4,6,8,10H2,1H3,(H,17,18)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -0.83187  SlogP: 2.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123627  Sterimol/B1: 2.31781  Sterimol/B2: 3.09373  Sterimol/B3: 3.66289
  Sterimol/B4: 7.26963  Sterimol/L: 11.6496 
 
 Surface and Volume Properties
  Accessible surface: 466.576  Positive charged surface: 341.461  Negative charged surface: 125.115  Volume: 249.25
  Hydrophobic surface: 341.08  Hydrophilic surface: 125.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.