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AURORAFEINCHEMIE-ZINC06731927

 MMsINC code: MMs00479988
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccc(cc1)C1C2=C(Nc3[nH]nc(c13)-c1ccccc1)CC(CC2=O)(C)C
InChI:   InChI=1/C24H22FN3O/c1-24(2)12-17-20(18(29)13-24)19(14-8-10-16(25)11-9-14)21-22(27-28-23(21)26-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3,(H2,26,27,28)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -6.50233  SlogP: 5.4164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208672  Sterimol/B1: 4.23267  Sterimol/B2: 4.67822  Sterimol/B3: 4.86325
  Sterimol/B4: 6.25206  Sterimol/L: 15.4827 
 
 Surface and Volume Properties
  Accessible surface: 610.431  Positive charged surface: 362.64  Negative charged surface: 247.791  Volume: 369.5
  Hydrophobic surface: 471.368  Hydrophilic surface: 139.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.