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ENAMINE-ZINC05211070

 MMsINC code: MMs01597506
Type: Neutral
Formula: C21H18F3N3O3
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C(OC(=O)c1c(n(nc1C)-c1ccccc1)C)C
InChI:   InChI=1/C21H18F3N3O3/c1-11-17(12(2)27(26-11)14-7-5-4-6-8-14)21(29)30-13(3)20(28)25-16-10-9-15(22)18(23)19(16)24/h4-10,13H,1-3H3,(H,25,28)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.387 g/mol  logS: -5.75588  SlogP: 4.09044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740264  Sterimol/B1: 2.13249  Sterimol/B2: 3.14923  Sterimol/B3: 4.87671
  Sterimol/B4: 8.24722  Sterimol/L: 18.9321 
 
 Surface and Volume Properties
  Accessible surface: 666.758  Positive charged surface: 330.162  Negative charged surface: 336.596  Volume: 362.25
  Hydrophobic surface: 569.956  Hydrophilic surface: 96.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.