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PUBCHEM-ZINC00040159

 MMsINC code: MMs02628721
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(NC(=O)Nc1ccccc1)C(C)C
InChI:   InChI=1/C10H14N2O2/c1-8(2)14-12-10(13)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.33717  SlogP: 2.1481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519969  Sterimol/B1: 2.14884  Sterimol/B2: 3.65843  Sterimol/B3: 4.0372
  Sterimol/B4: 4.88514  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 432.474  Positive charged surface: 274.99  Negative charged surface: 157.484  Volume: 195.375
  Hydrophobic surface: 310.813  Hydrophilic surface: 121.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.