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COMGENEX-ZINC04717012

 MMsINC code: MMs01154683
Type: Neutral
Formula: C24H20FN3O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)Nc1ccc(cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C24H20FN3O2/c1-16-3-9-19(10-4-16)26-24(29)23-15-22(17-5-7-18(25)8-6-17)27-28(23)20-11-13-21(30-2)14-12-20/h3-15H,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=117.601 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: 0.0338555  Sterimol/B1: 2.83831  Sterimol/B2: 3.55623  Sterimol/B3: 4.3166
  Sterimol/B4: 11.2385  Sterimol/L: 18.2411 
 
 Surface and Volume Properties
  Accessible surface: 695.157  Positive charged surface: 396.221  Negative charged surface: 298.935  Volume: 381.375
  Hydrophobic surface: 636.661  Hydrophilic surface: 58.496
 
 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.