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PUBCHEM-ZINC00680061

 MMsINC code: MMs02726328
Type: Neutral
Formula: C22H21ClFN3O2
SMILES:   Clc1cccc(F)c1Cn1nc(C)c(NC(=O)\C=C\c2ccc(OC)cc2)c1C
InChI:   InChI=1/C22H21ClFN3O2/c1-14-22(25-21(28)12-9-16-7-10-17(29-3)11-8-16)15(2)27(26-14)13-18-19(23)5-4-6-20(18)24/h4-12H,13H2,1-3H3,(H,25,28)/b12-9+

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Potential Energy
Epot(MMFF94)=129.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.88 g/mol  logS: -5.66507  SlogP: 5.26764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386126  Sterimol/B1: 2.27212  Sterimol/B2: 2.27412  Sterimol/B3: 5.03163
  Sterimol/B4: 7.86839  Sterimol/L: 20.7289 
 
 Surface and Volume Properties
  Accessible surface: 679.768  Positive charged surface: 393.952  Negative charged surface: 285.816  Volume: 380.125
  Hydrophobic surface: 607.701  Hydrophilic surface: 72.067
 
 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.