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PUBCHEM-ZINC00680048

 MMsINC code: MMs02726324
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2cc(OC)c(OC)cc2)c1C
InChI:   InChI=1/C21H22FN3O3/c1-13-20(14(2)25(24-13)12-15-5-8-17(22)9-6-15)23-21(26)16-7-10-18(27-3)19(11-16)28-4/h5-11H,12H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.47534  SlogP: 4.22324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550171  Sterimol/B1: 2.24846  Sterimol/B2: 2.32224  Sterimol/B3: 5.5683
  Sterimol/B4: 7.71841  Sterimol/L: 18.3398 
 
 Surface and Volume Properties
  Accessible surface: 664.386  Positive charged surface: 441.586  Negative charged surface: 222.799  Volume: 364.375
  Hydrophobic surface: 591.816  Hydrophilic surface: 72.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.