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ASINEX-ZINC01776523

 MMsINC code: MMs00256948
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1cc(c2c1ncnc2NCCCN1CCOCC1)-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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.47791  SlogP: 3.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609394  Sterimol/B1: 2.40358  Sterimol/B2: 3.17082  Sterimol/B3: 3.81025
  Sterimol/B4: 9.58954  Sterimol/L: 16.8766 
 
 Surface and Volume Properties
  Accessible surface: 605.036  Positive charged surface: 428.376  Negative charged surface: 172.199  Volume: 342.375
  Hydrophobic surface: 511.625  Hydrophilic surface: 93.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00256949
ASINEX-ZINC01776523