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ASINEX-ZINC01750441

MMsINC code: MMs00256296

Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccccc1Cn1cc(c2c1cccc2)\C=C(/C(=O)NCCOC)\C#N
InChI:   InChI=1/C22H20FN3O2/c1-28-11-10-25-22(27)17(13-24)12-18-15-26(21-9-5-3-7-19(18)21)14-16-6-2-4-8-20(16)23/h2-9,12,15H,10-11,14H2,1H3,(H,25,27)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -4.81322  SlogP: 3.76468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619094  Sterimol/B1: 2.52838  Sterimol/B2: 4.55858  Sterimol/B3: 5.11342
  Sterimol/B4: 7.56136  Sterimol/L: 18.434 
 
 Surface and Volume Properties
  Accessible surface: 660.677  Positive charged surface: 404.567  Negative charged surface: 250.248  Volume: 363.75
  Hydrophobic surface: 544.62  Hydrophilic surface: 116.057
 
 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.