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PUBCHEM-ZINC04486907

 MMsINC code: MMs03125537
Type: Neutral
Formula: C20H25N5OS
SMILES:   s1cc(nc1CCNc1nc(nc2c1cccc2)CCN1CCOCC1)C
InChI:   InChI=1/C20H25N5OS/c1-15-14-27-19(22-15)6-8-21-20-16-4-2-3-5-17(16)23-18(24-20)7-9-25-10-12-26-13-11-25/h2-5,14H,6-13H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=74.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -3.14257  SlogP: 2.92396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621071  Sterimol/B1: 2.12029  Sterimol/B2: 2.4755  Sterimol/B3: 5.16547
  Sterimol/B4: 12.2738  Sterimol/L: 16.1322 
 
 Surface and Volume Properties
  Accessible surface: 702.08  Positive charged surface: 494.996  Negative charged surface: 201.779  Volume: 372.125
  Hydrophobic surface: 632.836  Hydrophilic surface: 69.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03125538
PUBCHEM-ZINC04486907