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PUBCHEM-ZINC03748177

 MMsINC code: MMs03068699
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -4.358  SlogP: 3.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404622  Sterimol/B1: 2.37524  Sterimol/B2: 3.31979  Sterimol/B3: 4.22217
  Sterimol/B4: 4.87399  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 475.037  Positive charged surface: 279.634  Negative charged surface: 195.403  Volume: 241.25
  Hydrophobic surface: 255.69  Hydrophilic surface: 219.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03068700
PUBCHEM-ZINC03748177