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ENAMINE-ZINC05269856

 MMsINC code: MMs01606452
Type: Neutral
Formula: C21H20F2N3O3+
SMILES:   FC(F)Oc1ccccc1\C=C(\C(=O)N1CCOCC1)/c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C21H19F2N3O3/c22-21(23)29-18-8-4-1-5-14(18)13-15(20(27)26-9-11-28-12-10-26)19-24-16-6-2-3-7-17(16)25-19/h1-8,13,21H,9-12H2,(H,24,25)/p+1/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.405 g/mol  logS: -4.36119  SlogP: 3.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216803  Sterimol/B1: 2.42968  Sterimol/B2: 3.75748  Sterimol/B3: 6.38805
  Sterimol/B4: 9.40291  Sterimol/L: 14.1097 
 
 Surface and Volume Properties
  Accessible surface: 622.184  Positive charged surface: 400.83  Negative charged surface: 221.354  Volume: 359.125
  Hydrophobic surface: 478.393  Hydrophilic surface: 143.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01606453
ENAMINE-ZINC05269856