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ENAMINE-ZINC04864721

 MMsINC code: MMs01559257
Type: Neutral
Formula: C23H25NO2
SMILES:   O=C1CC(C\C(=N/Cc2ccccc2)\C1C(=O)CCC)c1ccccc1
InChI:   InChI=1/C23H25NO2/c1-2-9-21(25)23-20(24-16-17-10-5-3-6-11-17)14-19(15-22(23)26)18-12-7-4-8-13-18/h3-8,10-13,19,23H,2,9,14-16H2,1H3/b24-20+/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -4.5447  SlogP: 5.0261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108257  Sterimol/B1: 2.47132  Sterimol/B2: 3.4933  Sterimol/B3: 4.13073
  Sterimol/B4: 10.6871  Sterimol/L: 16.5392 
 
 Surface and Volume Properties
  Accessible surface: 651.474  Positive charged surface: 401.696  Negative charged surface: 249.777  Volume: 359.5
  Hydrophobic surface: 567.693  Hydrophilic surface: 83.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01559259
ENAMINE-ZINC04864721


MMs01559258
ENAMINE-ZINC04864721


MMs01559260
ENAMINE-ZINC04864721


MMs01559261
ENAMINE-ZINC04864721