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PUBCHEM-ZINC04239317

 MMsINC code: MMs03106798
Type: Neutral
Formula: C22H19F3N4O
SMILES:   FC(F)(F)c1ccccc1-c1cncnc1NCCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C22H19F3N4O/c1-30-15-6-7-20-17(10-15)14(11-28-20)8-9-27-21-18(12-26-13-29-21)16-4-2-3-5-19(16)22(23,24)25/h2-7,10-13,28H,8-9H2,1H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.415 g/mol  logS: -6.04804  SlogP: 5.61837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14676  Sterimol/B1: 2.5668  Sterimol/B2: 4.69676  Sterimol/B3: 6.59104
  Sterimol/B4: 8.45012  Sterimol/L: 15.5353 
 
 Surface and Volume Properties
  Accessible surface: 660.21  Positive charged surface: 410.778  Negative charged surface: 243.807  Volume: 367.875
  Hydrophobic surface: 462.42  Hydrophilic surface: 197.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.