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PUBCHEM-ZINC03725618

 MMsINC code: MMs03057940
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccc(OCC)cc1)C
InChI:   InChI=1/C18H24N2OS/c1-3-21-16-6-4-15(5-7-16)18(17-12-14(2)13-22-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.28474  SlogP: 3.54532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121532  Sterimol/B1: 3.50078  Sterimol/B2: 4.68079  Sterimol/B3: 6.06395
  Sterimol/B4: 6.6055  Sterimol/L: 14.5207 
 
 Surface and Volume Properties
  Accessible surface: 583.776  Positive charged surface: 419.826  Negative charged surface: 163.95  Volume: 321.875
  Hydrophobic surface: 521.726  Hydrophilic surface: 62.05
 
 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


MMs03057941
PUBCHEM-ZINC03725618