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CHEMBRIDGE-ZINC04844854

 MMsINC code: MMs00801188
Type: Neutral
Formula: C21H23FN2O2
SMILES:   Fc1ccc(cc1)-c1c(n[nH]c1C)-c1cc(CC)c(OCCC)cc1O
InChI:   InChI=1/C21H23FN2O2/c1-4-10-26-19-12-18(25)17(11-14(19)5-2)21-20(13(3)23-24-21)15-6-8-16(22)9-7-15/h6-9,11-12,25H,4-5,10H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=84.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.425 g/mol  logS: -6.14395  SlogP: 5.24799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127017  Sterimol/B1: 4.01174  Sterimol/B2: 4.18195  Sterimol/B3: 5.56577
  Sterimol/B4: 6.24361  Sterimol/L: 16.7883 
 
 Surface and Volume Properties
  Accessible surface: 626.872  Positive charged surface: 409.924  Negative charged surface: 216.948  Volume: 348.125
  Hydrophobic surface: 477.436  Hydrophilic surface: 149.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.