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CHEMBRIDGE-ZINC04988770

 MMsINC code: MMs00820845
Type: Neutral
Formula: C15H19NOS
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)CCO
InChI:   InChI=1/C15H19NOS/c1-13-7-10-18-15(13)12-16(8-9-17)11-14-5-3-2-4-6-14/h2-7,10,17H,8-9,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.78883  SlogP: 3.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18874  Sterimol/B1: 2.451  Sterimol/B2: 4.37211  Sterimol/B3: 5.16158
  Sterimol/B4: 5.73584  Sterimol/L: 13.0217 
 
 Surface and Volume Properties
  Accessible surface: 494.922  Positive charged surface: 298.53  Negative charged surface: 196.392  Volume: 266.875
  Hydrophobic surface: 445.082  Hydrophilic surface: 49.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00820846
CHEMBRIDGE-ZINC04988770