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ASINEX-ZINC04388453

 MMsINC code: MMs00332199
Type: Neutral
Formula: C18H19F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H19F3N4O/c19-18(20,21)15-4-1-3-13(11-15)12-24-16(26)14-5-9-25(10-6-14)17-22-7-2-8-23-17/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -4.12277  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048374  Sterimol/B1: 2.39264  Sterimol/B2: 3.93721  Sterimol/B3: 5.21816
  Sterimol/B4: 5.5155  Sterimol/L: 18.4305 
 
 Surface and Volume Properties
  Accessible surface: 614.178  Positive charged surface: 384.671  Negative charged surface: 229.507  Volume: 323.75
  Hydrophobic surface: 436.022  Hydrophilic surface: 178.156
 
 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.