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SIAL-ZINC00637379

 MMsINC code: MMs03913439
Type: Neutral
Formula: C22H24FN2O2+
SMILES:   Fc1cc(OC)ccc1-c1n2[n+](CCCCC2)c(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24FN2O2/c1-26-17-8-6-16(7-9-17)21-15-22(25-13-5-3-4-12-24(21)25)19-11-10-18(27-2)14-20(19)23/h6-11,14-15H,3-5,12-13H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.444 g/mol  logS: -5.5248  SlogP: 4.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476563  Sterimol/B1: 2.2924  Sterimol/B2: 3.03111  Sterimol/B3: 3.41154
  Sterimol/B4: 9.66531  Sterimol/L: 18.7018 
 
 Surface and Volume Properties
  Accessible surface: 622.717  Positive charged surface: 443.985  Negative charged surface: 178.732  Volume: 358.125
  Hydrophobic surface: 588.241  Hydrophilic surface: 34.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.