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PUBCHEM-ZINC05316284

 MMsINC code: MMs03238282
Type: Neutral
Formula: C20H28N2S
SMILES:   S(CCN(CC)CC)c1c2CCCCCc2nc2c1cccc2
InChI:   InChI=1/C20H28N2S/c1-3-22(4-2)14-15-23-20-16-10-6-5-7-12-18(16)21-19-13-9-8-11-17(19)20/h8-9,11,13H,3-7,10,12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.524 g/mol  logS: -5.15116  SlogP: 4.93754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116221  Sterimol/B1: 3.28785  Sterimol/B2: 3.34445  Sterimol/B3: 4.94576
  Sterimol/B4: 9.28841  Sterimol/L: 13.6241 
 
 Surface and Volume Properties
  Accessible surface: 610.471  Positive charged surface: 423.418  Negative charged surface: 182.328  Volume: 345
  Hydrophobic surface: 525.616  Hydrophilic surface: 84.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03238283
PUBCHEM-ZINC05316284