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ENAMINE-ZINC04903196

 MMsINC code: MMs01563454
Type: Neutral
Formula: C23H27FN2O4
SMILES:   Fc1ccccc1\C=C\C(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC
InChI:   InChI=1/C23H27FN2O4/c1-3-29-21-16-20(26-11-13-28-14-12-26)22(30-4-2)15-19(21)25-23(27)10-9-17-7-5-6-8-18(17)24/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,27)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.477 g/mol  logS: -5.12974  SlogP: 4.1116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347444  Sterimol/B1: 2.23869  Sterimol/B2: 3.20725  Sterimol/B3: 4.05536
  Sterimol/B4: 12.2582  Sterimol/L: 19.885 
 
 Surface and Volume Properties
  Accessible surface: 734.805  Positive charged surface: 514.341  Negative charged surface: 220.464  Volume: 398.5
  Hydrophobic surface: 620.538  Hydrophilic surface: 114.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.