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COMGENEX-ZINC06722002

 MMsINC code: MMs01192662
Type: Neutral
Formula: C20H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1C(C)C)C(O)=O
InChI:   InChI=1/C20H18F3N3O3/c1-11(2)26-16-7-6-13(19(28)29)9-15(16)25-17(26)10-24-18(27)12-4-3-5-14(8-12)20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.376 g/mol  logS: -5.12481  SlogP: 4.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812103  Sterimol/B1: 2.43917  Sterimol/B2: 4.06753  Sterimol/B3: 4.09908
  Sterimol/B4: 8.61701  Sterimol/L: 19.0099 
 
 Surface and Volume Properties
  Accessible surface: 636.992  Positive charged surface: 306.799  Negative charged surface: 330.194  Volume: 350.375
  Hydrophobic surface: 331.432  Hydrophilic surface: 305.56
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01192663
COMGENEX-ZINC06722002