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PUBCHEM-ZINC05383944

 MMsINC code: MMs03253864
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(C)c1ccc(cc1)CC(=O)N\N=C(/C(C)C)\C
InChI:   InChI=1/C14H20N2O2/c1-10(2)11(3)15-16-14(17)9-12-5-7-13(18-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,16,17)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.59916  SlogP: 2.38577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615319  Sterimol/B1: 2.21858  Sterimol/B2: 2.98073  Sterimol/B3: 4.4311
  Sterimol/B4: 5.94345  Sterimol/L: 16.8281 
 
 Surface and Volume Properties
  Accessible surface: 528.811  Positive charged surface: 373.29  Negative charged surface: 155.521  Volume: 260.625
  Hydrophobic surface: 428.196  Hydrophilic surface: 100.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.