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CHEMBRIDGE-ZINC00464234

 MMsINC code: MMs00624119
Type: Tautomer
Formula: C14H19NO2
SMILES:   Oc1ccc(cc1N\C=C/C(=O)C(C)(C)C)C
InChI:   InChI=1/C14H19NO2/c1-10-5-6-12(16)11(9-10)15-8-7-13(17)14(2,3)4/h5-9,15-16H,1-4H3/b8-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.5099  SlogP: 3.24142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469606  Sterimol/B1: 2.27688  Sterimol/B2: 3.46723  Sterimol/B3: 3.60027
  Sterimol/B4: 6.38461  Sterimol/L: 14.3131 
 
 Surface and Volume Properties
  Accessible surface: 487.778  Positive charged surface: 302.034  Negative charged surface: 185.744  Volume: 245.875
  Hydrophobic surface: 370.092  Hydrophilic surface: 117.686
 
 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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Parent related molecule:


MMs00624118
CHEMBRIDGE-ZINC00464234