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COMGENEX-ZINC06696654

 MMsINC code: MMs01188453
Type: Neutral
Formula: C21H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C21H18F3N3O3/c22-21(23,24)15-3-1-2-13(8-15)19(28)25-10-18-26-16-9-14(20(29)30)6-7-17(16)27(18)11-12-4-5-12/h1-3,6-9,12H,4-5,10-11H2,(H,25,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.387 g/mol  logS: -5.0991  SlogP: 4.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976299  Sterimol/B1: 2.51631  Sterimol/B2: 4.27803  Sterimol/B3: 6.31586
  Sterimol/B4: 6.75069  Sterimol/L: 19.0501 
 
 Surface and Volume Properties
  Accessible surface: 655.271  Positive charged surface: 322.34  Negative charged surface: 332.932  Volume: 361.75
  Hydrophobic surface: 355.344  Hydrophilic surface: 299.927
 
 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


MMs01188454
COMGENEX-ZINC06696654