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PUBCHEM-ZINC02945119

 MMsINC code: MMs02964255
Type: Neutral
Formula: C22H18F6N4O
SMILES:   FC(F)(F)c1ccccc1NC(=O)c1c2n(nc1)C(CC(N2)c1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C22H18F6N4O/c1-12-6-8-13(9-7-12)17-10-18(22(26,27)28)32-19(30-17)14(11-29-32)20(33)31-16-5-3-2-4-15(16)21(23,24)25/h2-9,11,17-18,30H,10H2,1H3,(H,31,33)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.401 g/mol  logS: -6.52461  SlogP: 7.04532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146243  Sterimol/B1: 2.17503  Sterimol/B2: 3.33171  Sterimol/B3: 5.50874
  Sterimol/B4: 9.89085  Sterimol/L: 15.9041 
 
 Surface and Volume Properties
  Accessible surface: 653.527  Positive charged surface: 292.814  Negative charged surface: 360.713  Volume: 380
  Hydrophobic surface: 423.151  Hydrophilic surface: 230.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.