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PUBCHEM-ZINC06814939

 MMsINC code: MMs03865468
Type: Neutral
Formula: C22H23F2N2O+
SMILES:   FC(F)Oc1ccc(cc1)-c1[n+]2n(CCCCC2)c(c1)-c1ccc(cc1)C
InChI:   InChI=1/C22H23F2N2O/c1-16-5-7-17(8-6-16)20-15-21(26-14-4-2-3-13-25(20)26)18-9-11-19(12-10-18)27-22(23)24/h5-12,15,22H,2-4,13-14H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.435 g/mol  logS: -5.73723  SlogP: 6.15602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033196  Sterimol/B1: 3.12847  Sterimol/B2: 3.13286  Sterimol/B3: 3.22381
  Sterimol/B4: 8.2723  Sterimol/L: 18.5329 
 
 Surface and Volume Properties
  Accessible surface: 616.738  Positive charged surface: 366.898  Negative charged surface: 249.84  Volume: 352.5
  Hydrophobic surface: 513.435  Hydrophilic surface: 103.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.