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PUBCHEM-ZINC04509793

 MMsINC code: MMs03126921
Type: Neutral
Formula: C16H18N2O2
SMILES:   o1cc(cc1)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H18N2O2/c1-16(2,3)14-6-4-13(5-7-14)15(19)18-17-10-12-8-9-20-11-12/h4-11H,1-3H3,(H,18,19)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -5.15638  SlogP: 3.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242302  Sterimol/B1: 2.37515  Sterimol/B2: 3.936  Sterimol/B3: 4.07551
  Sterimol/B4: 4.87407  Sterimol/L: 18.162 
 
 Surface and Volume Properties
  Accessible surface: 535.522  Positive charged surface: 292.433  Negative charged surface: 243.089  Volume: 274.875
  Hydrophobic surface: 394.357  Hydrophilic surface: 141.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.