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PUBCHEM-ZINC03748209

 MMsINC code: MMs03068721
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C14H16N2O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(14(17)18)16-15-12/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -4.358  SlogP: 2.97337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357674  Sterimol/B1: 3.15558  Sterimol/B2: 3.15729  Sterimol/B3: 3.35429
  Sterimol/B4: 4.34023  Sterimol/L: 16.5577 
 
 Surface and Volume Properties
  Accessible surface: 478.06  Positive charged surface: 288.715  Negative charged surface: 189.345  Volume: 242.25
  Hydrophobic surface: 271.684  Hydrophilic surface: 206.376
 
 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


MMs03068722
PUBCHEM-ZINC03748209