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CHEMBRIDGE-ZINC04981347

 MMsINC code: MMs00818625
Type: Tautomer
Formula: C17H24F3N3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C2CCN(CC2)C)ccc1
InChI:   InChI=1/C17H24F3N3/c1-21-7-5-15(6-8-21)22-9-11-23(12-10-22)16-4-2-3-14(13-16)17(18,19)20/h2-4,13,15H,5-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.394 g/mol  logS: -2.86584  SlogP: 3.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568761  Sterimol/B1: 3.30244  Sterimol/B2: 3.5317  Sterimol/B3: 4.24685
  Sterimol/B4: 5.11916  Sterimol/L: 17.1552 
 
 Surface and Volume Properties
  Accessible surface: 553.641  Positive charged surface: 378.992  Negative charged surface: 174.649  Volume: 307.25
  Hydrophobic surface: 436.49  Hydrophilic surface: 117.151
 
 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:


MMs00818624
CHEMBRIDGE-ZINC04981347