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CHEMBLOCK-ZINC01421769

 MMsINC code: MMs00518765
Type: Neutral
Formula: C18H20N4S
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1cccnc1
InChI:   InChI=1/C18H20N4S/c1-3-22(4-2)16-9-7-15(8-10-16)20-18-21-17(13-23-18)14-6-5-11-19-12-14/h5-13H,3-4H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -4.19544  SlogP: 4.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184295  Sterimol/B1: 2.49469  Sterimol/B2: 2.56182  Sterimol/B3: 3.34682
  Sterimol/B4: 6.64767  Sterimol/L: 18.9831 
 
 Surface and Volume Properties
  Accessible surface: 591.348  Positive charged surface: 390.836  Negative charged surface: 200.512  Volume: 323.125
  Hydrophobic surface: 474.144  Hydrophilic surface: 117.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.