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PUBCHEM-ZINC05933007

 MMsINC code: MMs03450943
Type: Neutral
Formula: C20H16F3N3O3
SMILES:   Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CC(N)CC3)cc12
InChI:   InChI=1/C20H16F3N3O3/c21-10-1-2-16(14(22)5-10)26-9-13(20(28)29)19(27)12-6-15(23)18(7-17(12)26)25-4-3-11(24)8-25/h1-2,5-7,9,11H,3-4,8,24H2,(H,28,29)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.36 g/mol  logS: -4.72222  SlogP: 2.9442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112933  Sterimol/B1: 2.43481  Sterimol/B2: 3.23174  Sterimol/B3: 5.12764
  Sterimol/B4: 9.26351  Sterimol/L: 15.5448 
 
 Surface and Volume Properties
  Accessible surface: 596.333  Positive charged surface: 352.377  Negative charged surface: 243.955  Volume: 337
  Hydrophobic surface: 392.525  Hydrophilic surface: 203.808
 
 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.