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ASINEX-ZINC01818930

MMsINC code: MMs00258581

Type: Neutral
Formula: C22H21N3O2
SMILES:   O(CCNC(=O)\C(=C/c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N)C
InChI:   InChI=1/C22H21N3O2/c1-27-12-11-24-22(26)18(14-23)13-19-16-25(15-17-7-3-2-4-8-17)21-10-6-5-9-20(19)21/h2-10,13,16H,11-12,15H2,1H3,(H,24,26)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.51824  SlogP: 3.62558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484898  Sterimol/B1: 3.61799  Sterimol/B2: 3.82868  Sterimol/B3: 3.88105
  Sterimol/B4: 8.52403  Sterimol/L: 17.711 
 
 Surface and Volume Properties
  Accessible surface: 662.977  Positive charged surface: 408.882  Negative charged surface: 248.387  Volume: 358.5
  Hydrophobic surface: 543.456  Hydrophilic surface: 119.521
 
 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.