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PUBCHEM-ZINC00744783

 MMsINC code: MMs02735999
Type: Neutral
Formula: C21H20F2N2O2
SMILES:   Fc1ccc(cc1)CC(Oc1n(nc(c1)C(C)(C)C)-c1ccc(F)cc1)=O
InChI:   InChI=1/C21H20F2N2O2/c1-21(2,3)18-13-19(25(24-18)17-10-8-16(23)9-11-17)27-20(26)12-14-4-6-15(22)7-5-14/h4-11,13H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.399 g/mol  logS: -5.53424  SlogP: 4.59607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900025  Sterimol/B1: 2.25071  Sterimol/B2: 2.76886  Sterimol/B3: 5.28153
  Sterimol/B4: 10.711  Sterimol/L: 15.7894 
 
 Surface and Volume Properties
  Accessible surface: 638.502  Positive charged surface: 352.576  Negative charged surface: 285.926  Volume: 346.25
  Hydrophobic surface: 563.225  Hydrophilic surface: 75.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.