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CHEMBRIDGE-ZINC04745762

 MMsINC code: MMs00782659
Type: Tautomer
Formula: C17H23F3N2
SMILES:   FC(F)(F)c1ccccc1CN1CCC(N2CCCC2)CC1
InChI:   InChI=1/C17H23F3N2/c18-17(19,20)16-6-2-1-5-14(16)13-21-11-7-15(8-12-21)22-9-3-4-10-22/h1-2,5-6,15H,3-4,7-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.379 g/mol  logS: -3.31553  SlogP: 4.3435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988335  Sterimol/B1: 2.44528  Sterimol/B2: 3.50934  Sterimol/B3: 4.06238
  Sterimol/B4: 6.2729  Sterimol/L: 15.2477 
 
 Surface and Volume Properties
  Accessible surface: 523.983  Positive charged surface: 352.864  Negative charged surface: 171.12  Volume: 297.375
  Hydrophobic surface: 440.237  Hydrophilic surface: 83.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00782658
CHEMBRIDGE-ZINC04745762