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CHEMBRIDGE-ZINC00464299

 MMsINC code: MMs00624147
Type: Neutral
Formula: C14H19NO2
SMILES:   Oc1cc(ccc1N\C=C\C(=O)C(C)(C)C)C
InChI:   InChI=1/C14H19NO2/c1-10-5-6-11(12(16)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)=70.8759 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: 0.0374481  Sterimol/B1: 3.02263  Sterimol/B2: 3.61396  Sterimol/B3: 3.62704
  Sterimol/B4: 5.31657  Sterimol/L: 15.7253 
 
 Surface and Volume Properties
  Accessible surface: 497.164  Positive charged surface: 301.142  Negative charged surface: 196.022  Volume: 246.25
  Hydrophobic surface: 358.655  Hydrophilic surface: 138.509
 
 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


MMs00624148
CHEMBRIDGE-ZINC00464299