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ASINEX-ZINC01776523

MMsINC code: MMs00256949

Type: Ionized
Formula: C19H23N4OS+
SMILES:   s1cc(c2c1ncnc2NCCC[NH+]1CCOCC1)-c1ccccc1
InChI:   InChI=1/C19H22N4OS/c1-2-5-15(6-3-1)16-13-25-19-17(16)18(21-14-22-19)20-7-4-8-23-9-11-24-12-10-23/h1-3,5-6,13-14H,4,7-12H2,(H,20,21,22)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -5.45352  SlogP: 2.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668765  Sterimol/B1: 2.39874  Sterimol/B2: 3.61555  Sterimol/B3: 3.70379
  Sterimol/B4: 10.1572  Sterimol/L: 16.9593 
 
 Surface and Volume Properties
  Accessible surface: 624.135  Positive charged surface: 451.793  Negative charged surface: 168.491  Volume: 346
  Hydrophobic surface: 509.202  Hydrophilic surface: 114.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00256948
ASINEX-ZINC01776523