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NIH-ZINC00240212

 MMsINC code: MMs02520703
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1cc(cc1)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=140.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.83105  SlogP: 3.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122931  Sterimol/B1: 2.53177  Sterimol/B2: 4.20088  Sterimol/B3: 4.38418
  Sterimol/B4: 7.41476  Sterimol/L: 15.2711 
 
 Surface and Volume Properties
  Accessible surface: 536.274  Positive charged surface: 362.949  Negative charged surface: 173.325  Volume: 288.5
  Hydrophobic surface: 512.295  Hydrophilic surface: 23.979
 
 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


MMs02520704
NIH-ZINC00240212