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ASINEX-ZINC04964559

 MMsINC code: MMs00413947
Type: Neutral
Formula: C22H20F2N4O2
SMILES:   Fc1cc(ccc1F)C(=O)NCCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C22H20F2N4O2/c1-2-30-17-5-7-20-15(11-17)10-16(13-25)21(28-20)26-8-3-9-27-22(29)14-4-6-18(23)19(24)12-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.424 g/mol  logS: -5.54186  SlogP: 4.01538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431558  Sterimol/B1: 2.37617  Sterimol/B2: 2.37691  Sterimol/B3: 2.94642
  Sterimol/B4: 8.38762  Sterimol/L: 23.8478 
 
 Surface and Volume Properties
  Accessible surface: 724.187  Positive charged surface: 423.507  Negative charged surface: 295.021  Volume: 377.25
  Hydrophobic surface: 544.087  Hydrophilic surface: 180.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.