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ENAMINE-ZINC06561185

 MMsINC code: MMs01674732
Type: Neutral
Formula: C23H20F2N2O3
SMILES:   FC(F)Oc1ccc(cc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O
InChI:   InChI=1/C23H20F2N2O3/c1-2-27-12-15(11-14-7-9-16(10-8-14)30-23(24)25)21-18(13-27)20(22(28)29)17-5-3-4-6-19(17)26-21/h3-11,23H,2,12-13H2,1H3,(H,28,29)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.42 g/mol  logS: -4.83436  SlogP: 5.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498681  Sterimol/B1: 2.43979  Sterimol/B2: 2.51898  Sterimol/B3: 4.83311
  Sterimol/B4: 8.70254  Sterimol/L: 18.2072 
 
 Surface and Volume Properties
  Accessible surface: 643.414  Positive charged surface: 358.594  Negative charged surface: 280.162  Volume: 367.5
  Hydrophobic surface: 428.44  Hydrophilic surface: 214.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.