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ASINEX-ZINC00869781

 MMsINC code: MMs00201173
Type: Neutral
Formula: C18H20F3N3O2
SMILES:   FC(F)(F)c1nn(c2c1CCCC2)CC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C18H20F3N3O2/c1-26-13-8-6-12(7-9-13)10-22-16(25)11-24-15-5-3-2-4-14(15)17(23-24)18(19,20)21/h6-9H,2-5,10-11H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.371 g/mol  logS: -4.00406  SlogP: 3.94994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339595  Sterimol/B1: 2.63141  Sterimol/B2: 3.89463  Sterimol/B3: 5.16331
  Sterimol/B4: 5.24134  Sterimol/L: 18.6014 
 
 Surface and Volume Properties
  Accessible surface: 624.439  Positive charged surface: 393.398  Negative charged surface: 231.041  Volume: 324.25
  Hydrophobic surface: 448.121  Hydrophilic surface: 176.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.