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ASINEX-ZINC00821052

MMsINC code: MMs00181053

Type: Ionized
Formula: C22H18N3O2-
SMILES:   O=C([O-])c1ccc(NCc2nc3c(n2Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C22H19N3O2/c26-22(27)17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.405 g/mol  logS: -5.09252  SlogP: 3.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073637  Sterimol/B1: 2.35636  Sterimol/B2: 2.83663  Sterimol/B3: 4.21054
  Sterimol/B4: 8.24308  Sterimol/L: 17.3368 
 
 Surface and Volume Properties
  Accessible surface: 590.118  Positive charged surface: 317.005  Negative charged surface: 273.113  Volume: 348.375
  Hydrophobic surface: 454.348  Hydrophilic surface: 135.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00181052
ASINEX-ZINC00821052