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CHEMBRIDGE-ZINC00277053

 MMsINC code: MMs00600263
Type: Neutral
Formula: C17H22N2OS
SMILES:   s1ccc(C)c1CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C17H22N2OS/c1-14-6-11-21-17(14)13-18-7-9-19(10-8-18)15-4-3-5-16(12-15)20-2/h3-6,11-12H,7-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -3.14444  SlogP: 3.65372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716232  Sterimol/B1: 2.22138  Sterimol/B2: 3.1389  Sterimol/B3: 5.08355
  Sterimol/B4: 5.98814  Sterimol/L: 16.0759 
 
 Surface and Volume Properties
  Accessible surface: 554.55  Positive charged surface: 380.996  Negative charged surface: 173.554  Volume: 303.375
  Hydrophobic surface: 525.655  Hydrophilic surface: 28.895
 
 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


MMs00600264
CHEMBRIDGE-ZINC00277053