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PUBCHEM-ZINC01633178

 MMsINC code: MMs02817041
Type: Neutral
Formula: C16H16N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CC(C)C)C
InChI:   InChI=1/C16H16N2O2/c1-9(2)8-18-10(3)17-13-14(18)16(20)12-7-5-4-6-11(12)15(13)19/h4-7,9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.41211  SlogP: 2.88932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055328  Sterimol/B1: 2.54069  Sterimol/B2: 2.84168  Sterimol/B3: 3.58587
  Sterimol/B4: 6.83375  Sterimol/L: 13.9009 
 
 Surface and Volume Properties
  Accessible surface: 483.318  Positive charged surface: 287.627  Negative charged surface: 195.692  Volume: 262.375
  Hydrophobic surface: 367.443  Hydrophilic surface: 115.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.