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PUBCHEM-ZINC00369706

 MMsINC code: MMs02665209
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N\N=C(/C(C)C)\C
InChI:   InChI=1/C13H18N2O2/c1-9(2)10(3)14-15-13(16)11-6-5-7-12(8-11)17-4/h5-9H,1-4H3,(H,15,16)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.53769  SlogP: 2.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231735  Sterimol/B1: 2.36183  Sterimol/B2: 3.78093  Sterimol/B3: 3.9094
  Sterimol/B4: 4.0807  Sterimol/L: 16.3821 
 
 Surface and Volume Properties
  Accessible surface: 495.269  Positive charged surface: 330.618  Negative charged surface: 164.651  Volume: 241.25
  Hydrophobic surface: 392.093  Hydrophilic surface: 103.176
 
 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.