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COMGENEX-ZINC04356502

 MMsINC code: MMs01132170
Type: Neutral
Formula: C24H20FN3O2
SMILES:   Fc1ccc(NC(=O)c2n(nc(c2)-c2cc(OC)ccc2)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C24H20FN3O2/c1-16-5-3-7-20(13-16)28-23(24(29)26-19-11-9-18(25)10-12-19)15-22(27-28)17-6-4-8-21(14-17)30-2/h3-15H,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.441 g/mol  logS: -6.87616  SlogP: 5.24772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456703  Sterimol/B1: 2.15189  Sterimol/B2: 2.44309  Sterimol/B3: 5.33399
  Sterimol/B4: 11.32  Sterimol/L: 19.268 
 
 Surface and Volume Properties
  Accessible surface: 692.318  Positive charged surface: 399.774  Negative charged surface: 292.544  Volume: 378.625
  Hydrophobic surface: 635.983  Hydrophilic surface: 56.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.