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PUBCHEM-ZINC05540206

 MMsINC code: MMs03301989
Type: Neutral
Formula: C22H29NO2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\c1ccc(O)cc1C)C(C)(C)C
InChI:   InChI=1/C22H29NO2/c1-14-10-16(24)8-9-19(14)23-13-15-11-17(21(2,3)4)20(25)18(12-15)22(5,6)7/h8-13,24-25H,1-7H3/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -6.15845  SlogP: 5.75182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891225  Sterimol/B1: 2.44878  Sterimol/B2: 4.59058  Sterimol/B3: 5.49347
  Sterimol/B4: 7.27106  Sterimol/L: 15.9483 
 
 Surface and Volume Properties
  Accessible surface: 628.577  Positive charged surface: 411.983  Negative charged surface: 216.594  Volume: 362
  Hydrophobic surface: 451.575  Hydrophilic surface: 177.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.