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PUBCHEM-ZINC03725609

 MMsINC code: MMs03057930
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1c(ccc1C)C(N1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C18H24N2OS/c1-3-21-16-7-5-15(6-8-16)18(17-9-4-14(2)22-17)20-12-10-19-11-13-20/h4-9,18-19H,3,10-13H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.43766  SlogP: 3.54532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150894  Sterimol/B1: 3.21138  Sterimol/B2: 5.12557  Sterimol/B3: 6.12884
  Sterimol/B4: 6.50745  Sterimol/L: 14.5281 
 
 Surface and Volume Properties
  Accessible surface: 585.601  Positive charged surface: 420.685  Negative charged surface: 164.917  Volume: 321.125
  Hydrophobic surface: 523.068  Hydrophilic surface: 62.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03057931
PUBCHEM-ZINC03725609