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COMGENEX-ZINC04417437

MMsINC code: MMs01137388

Type: Neutral
Formula: C25H22FN3O
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1ncccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H22FN3O/c1-17-6-12-22(13-7-17)29-18(2)23(15-24(29)19-8-10-20(26)11-9-19)25(30)28-16-21-5-3-4-14-27-21/h3-15H,16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.469 g/mol  logS: -5.83225  SlogP: 5.49164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440382  Sterimol/B1: 3.56153  Sterimol/B2: 3.63289  Sterimol/B3: 3.83923
  Sterimol/B4: 8.41936  Sterimol/L: 18.9637 
 
 Surface and Volume Properties
  Accessible surface: 690.326  Positive charged surface: 405.631  Negative charged surface: 284.695  Volume: 390.875
  Hydrophobic surface: 627.6  Hydrophilic surface: 62.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.