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CHEMDIV-ZINC06743289

 MMsINC code: MMs01008158
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccccc1C1N(CC=C)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C22H20FN3O2/c1-4-9-26-21(14-7-5-6-8-15(14)23)18-19(24-25-20(18)22(26)28)17-13(3)10-12(2)11-16(17)27/h4-8,10-11,21,27H,1,9H2,2-3H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=91.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -5.67656  SlogP: 4.36494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272811  Sterimol/B1: 3.45742  Sterimol/B2: 4.7131  Sterimol/B3: 6.20389
  Sterimol/B4: 6.50396  Sterimol/L: 14.7933 
 
 Surface and Volume Properties
  Accessible surface: 605.544  Positive charged surface: 365.594  Negative charged surface: 239.95  Volume: 356.75
  Hydrophobic surface: 422.916  Hydrophilic surface: 182.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.