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COMGENEX-ZINC06774071

 MMsINC code: MMs01206079
Type: Ionized
Formula: C17H20F3N4O+
SMILES:   FC(F)(F)c1n(ncc1C(=O)N1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: -2.75478  SlogP: 1.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894939  Sterimol/B1: 3.00534  Sterimol/B2: 3.14824  Sterimol/B3: 4.86233
  Sterimol/B4: 5.10554  Sterimol/L: 17.0405 
 
 Surface and Volume Properties
  Accessible surface: 568.277  Positive charged surface: 389.451  Negative charged surface: 178.826  Volume: 319.75
  Hydrophobic surface: 401.558  Hydrophilic surface: 166.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01206078
COMGENEX-ZINC06774071