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ASINEX-ZINC02482176

 MMsINC code: MMs00272824
Type: Tautomer
Formula: C18H17F3N2
SMILES:   FC(F)(F)c1ccccc1CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17F3N2/c19-18(20,21)16-7-3-1-5-14(16)11-22-10-9-13-12-23-17-8-4-2-6-15(13)17/h1-8,12,22-23H,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.342 g/mol  logS: -4.3012  SlogP: 5.09687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321492  Sterimol/B1: 2.66675  Sterimol/B2: 3.09203  Sterimol/B3: 3.18215
  Sterimol/B4: 6.63308  Sterimol/L: 16.6799 
 
 Surface and Volume Properties
  Accessible surface: 551.765  Positive charged surface: 293.591  Negative charged surface: 253.422  Volume: 295.25
  Hydrophobic surface: 403.43  Hydrophilic surface: 148.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00272823
ASINEX-ZINC02482176