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COMGENEX-ZINC06774071

 MMsINC code: MMs01206078
Type: Neutral
Formula: C17H19F3N4O
SMILES:   FC(F)(F)c1n(ncc1C(=O)N1CCN(CC1)C)Cc1ccccc1
InChI:   InChI=1/C17H19F3N4O/c1-22-7-9-23(10-8-22)16(25)14-11-21-24(15(14)17(18,19)20)12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.36 g/mol  logS: -2.77917  SlogP: 2.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730798  Sterimol/B1: 2.91435  Sterimol/B2: 3.45007  Sterimol/B3: 4.3614
  Sterimol/B4: 4.68833  Sterimol/L: 17.1736 
 
 Surface and Volume Properties
  Accessible surface: 553.752  Positive charged surface: 370.028  Negative charged surface: 183.724  Volume: 313.75
  Hydrophobic surface: 429.462  Hydrophilic surface: 124.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01206079
COMGENEX-ZINC06774071