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ENAMINE-ZINC03332761

 MMsINC code: MMs01377791
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1cc(c2c1nc(nc2NC1CCCC1)CN1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H26N4OS/c1-2-6-16(7-3-1)18-15-28-22-20(18)21(23-17-8-4-5-9-17)24-19(25-22)14-26-10-12-27-13-11-26/h1-3,6-7,15,17H,4-5,8-14H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.03744  SlogP: 4.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102807  Sterimol/B1: 2.99897  Sterimol/B2: 4.57264  Sterimol/B3: 4.95317
  Sterimol/B4: 7.09903  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 648.423  Positive charged surface: 450.414  Negative charged surface: 193.547  Volume: 384
  Hydrophobic surface: 598.687  Hydrophilic surface: 49.736
 
 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: 0
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Ions/Tautomers related molecules


MMs01377792
ENAMINE-ZINC03332761