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PUBCHEM-ZINC06475512

 MMsINC code: MMs03755396
Type: Neutral
Formula: C20H21F2N2O2+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N(C2=[N+](C1)CCCC2)c1ccccc1
InChI:   InChI=1/C20H21F2N2O2/c21-19(22)26-17-11-9-15(10-12-17)20(25)14-23-13-5-4-8-18(23)24(20)16-6-2-1-3-7-16/h1-3,6-7,9-12,19,25H,4-5,8,13-14H2/q+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.396 g/mol  logS: -3.78408  SlogP: 4.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28657  Sterimol/B1: 2.51644  Sterimol/B2: 3.67755  Sterimol/B3: 4.94011
  Sterimol/B4: 9.2889  Sterimol/L: 14.1842 
 
 Surface and Volume Properties
  Accessible surface: 574.228  Positive charged surface: 368.277  Negative charged surface: 205.95  Volume: 330.875
  Hydrophobic surface: 445.851  Hydrophilic surface: 128.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.