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IFLAB-ZINC02966470

 MMsINC code: MMs02004125
Type: Neutral
Formula: C21H23F2N2O2+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1cc(ccc1)C)CCCC2
InChI:   InChI=1/C21H23F2N2O2/c1-15-5-4-6-17(13-15)24-14-21(26,25-12-3-2-7-19(24)25)16-8-10-18(11-9-16)27-20(22)23/h4-6,8-11,13,20,26H,2-3,7,12,14H2,1H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.423 g/mol  logS: -4.258  SlogP: 4.71512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232308  Sterimol/B1: 3.09197  Sterimol/B2: 4.05428  Sterimol/B3: 5.05632
  Sterimol/B4: 7.31649  Sterimol/L: 15.8805 
 
 Surface and Volume Properties
  Accessible surface: 603.441  Positive charged surface: 379.819  Negative charged surface: 223.622  Volume: 348.875
  Hydrophobic surface: 471.549  Hydrophilic surface: 131.892
 
 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.