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MAYBRIDGE-ZINC04390543

 MMsINC code: MMs02174166
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)/C(=N/OC(=O)C(C)c1ccc(cc1)CC(C)C)/N
InChI:   InChI=1/C21H23F3N2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(27)28-26-19(25)17-8-10-18(11-9-17)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H2,25,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=124.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -7.2676  SlogP: 5.18257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256356  Sterimol/B1: 3.00595  Sterimol/B2: 3.27666  Sterimol/B3: 4.06173
  Sterimol/B4: 6.53155  Sterimol/L: 21.0758 
 
 Surface and Volume Properties
  Accessible surface: 667.929  Positive charged surface: 363.334  Negative charged surface: 304.596  Volume: 363.125
  Hydrophobic surface: 414.064  Hydrophilic surface: 253.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.