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ASINEX-ZINC03613329

 MMsINC code: MMs00289141
Type: Neutral
Formula: C18H22N2OS
SMILES:   s1cccc1CC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H22N2OS/c21-18(13-17-7-4-12-22-17)19-16-8-10-20(11-9-16)14-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -3.61732  SlogP: 3.33777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061465  Sterimol/B1: 2.64937  Sterimol/B2: 2.9456  Sterimol/B3: 4.13545
  Sterimol/B4: 6.99337  Sterimol/L: 17.5686 
 
 Surface and Volume Properties
  Accessible surface: 593.566  Positive charged surface: 374.682  Negative charged surface: 218.884  Volume: 315
  Hydrophobic surface: 550.957  Hydrophilic surface: 42.609
 
 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


MMs00289142
ASINEX-ZINC03613329