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ASINEX-ZINC04968356

 MMsINC code: MMs00417302
Type: Ionized
Formula: C19H25F3N5O+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCC(O)CC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H24F3N5O/c20-19(21,22)14-7-5-13(6-8-14)17(26-11-9-16(28)10-12-26)18-23-24-25-27(18)15-3-1-2-4-15/h5-8,15-17,28H,1-4,9-12H2/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.437 g/mol  logS: -3.03856  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138018  Sterimol/B1: 2.42372  Sterimol/B2: 5.76267  Sterimol/B3: 5.78289
  Sterimol/B4: 6.87589  Sterimol/L: 15.2237 
 
 Surface and Volume Properties
  Accessible surface: 620.306  Positive charged surface: 360.399  Negative charged surface: 226.427  Volume: 360
  Hydrophobic surface: 436.526  Hydrophilic surface: 183.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00417301
ASINEX-ZINC04968356