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ENAMINE-ZINC03418897

 MMsINC code: MMs01430698
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c(ccc1N1CCOCC1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H21N3OS/c1-3-7-17(8-4-1)21-22(18-9-5-2-6-10-18)25-23(24-21)19-11-12-20(28-19)26-13-15-27-16-14-26/h1-12H,13-16H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=141.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.61782  SlogP: 5.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248783  Sterimol/B1: 2.68047  Sterimol/B2: 2.86224  Sterimol/B3: 3.42647
  Sterimol/B4: 9.40599  Sterimol/L: 17.7973 
 
 Surface and Volume Properties
  Accessible surface: 665.289  Positive charged surface: 429.47  Negative charged surface: 235.819  Volume: 375.5
  Hydrophobic surface: 613.841  Hydrophilic surface: 51.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.