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PUBCHEM-ZINC03729199

 MMsINC code: MMs03060224
Type: Neutral
Formula: C17H22N2OS
SMILES:   s1cccc1C(N1CCNCC1)c1cc(OCC)ccc1
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-6-3-5-14(13-15)17(16-7-4-12-21-16)19-10-8-18-9-11-19/h3-7,12-13,17-18H,2,8-11H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -3.12427  SlogP: 3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120672  Sterimol/B1: 2.37895  Sterimol/B2: 5.15049  Sterimol/B3: 5.62918
  Sterimol/B4: 6.75591  Sterimol/L: 15.4474 
 
 Surface and Volume Properties
  Accessible surface: 556.548  Positive charged surface: 390.665  Negative charged surface: 165.882  Volume: 303.875
  Hydrophobic surface: 492.411  Hydrophilic surface: 64.137
 
 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


MMs03060225
PUBCHEM-ZINC03729199