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ENAMINE-ZINC04864721

 MMsINC code: MMs01559260
Type: Tautomer
Formula: C23H25NO2
SMILES:   O=C/1CC(C\C(=N/Cc2ccccc2)\C\1=C(\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/h3-8,10-13,19,25H,2,9,14-16H2,1H3/b23-21+,24-20+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -4.64636  SlogP: 5.6529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158986  Sterimol/B1: 1.969  Sterimol/B2: 3.52399  Sterimol/B3: 4.37474
  Sterimol/B4: 10.9548  Sterimol/L: 15.2568 
 
 Surface and Volume Properties
  Accessible surface: 643.438  Positive charged surface: 379.495  Negative charged surface: 263.943  Volume: 360.125
  Hydrophobic surface: 554.174  Hydrophilic surface: 89.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01559257
ENAMINE-ZINC04864721