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PUBCHEM-ZINC01447679

 MMsINC code: MMs02806590
Type: Neutral
Formula: C22H19F3N4O
SMILES:   FC(F)(F)c1cc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)ccc1
InChI:   InChI=1/C22H19F3N4O/c1-14(30)11-26-20-19-18(15-6-3-2-4-7-15)12-29(21(19)28-13-27-20)17-9-5-8-16(10-17)22(23,24)25/h2-10,12-14,30H,11H2,1H3,(H,26,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.415 g/mol  logS: -7.24789  SlogP: 5.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617655  Sterimol/B1: 3.52816  Sterimol/B2: 4.0688  Sterimol/B3: 4.21302
  Sterimol/B4: 7.9422  Sterimol/L: 17.9895 
 
 Surface and Volume Properties
  Accessible surface: 656.232  Positive charged surface: 362.692  Negative charged surface: 288.441  Volume: 366.625
  Hydrophobic surface: 428.599  Hydrophilic surface: 227.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.