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ASINEX-ZINC04354058

 MMsINC code: MMs00326764
Type: Neutral
Formula: C18H19F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)ccc1
InChI:   InChI=1/C18H19F3N4O/c1-12-5-8-22-17(23-12)25-9-6-13(7-10-25)16(26)24-15-4-2-3-14(11-15)18(19,20)21/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -4.49212  SlogP: 3.97042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226966  Sterimol/B1: 2.27943  Sterimol/B2: 2.53387  Sterimol/B3: 3.58044
  Sterimol/B4: 6.8063  Sterimol/L: 18.6767 
 
 Surface and Volume Properties
  Accessible surface: 606.493  Positive charged surface: 368.358  Negative charged surface: 238.135  Volume: 322.625
  Hydrophobic surface: 439.665  Hydrophilic surface: 166.828
 
 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.