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KEYORGANICS-ZINC04072865

 MMsINC code: MMs02120921
Type: Neutral
Formula: C18H19F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(nc1)N1CCN(CC1)C
InChI:   InChI=1/C18H19F3N4O/c1-24-8-10-25(11-9-24)16-7-6-15(12-22-16)23-17(26)13-2-4-14(5-3-13)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -3.43868  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139942  Sterimol/B1: 2.44568  Sterimol/B2: 3.41821  Sterimol/B3: 3.70344
  Sterimol/B4: 3.99372  Sterimol/L: 20.1609 
 
 Surface and Volume Properties
  Accessible surface: 610.225  Positive charged surface: 391.257  Negative charged surface: 218.969  Volume: 322.375
  Hydrophobic surface: 442.152  Hydrophilic surface: 168.073
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02120922
KEYORGANICS-ZINC04072865