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COMGENEX-ZINC04977678

 MMsINC code: MMs01172185
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CNC(CC)C
InChI:   InChI=1/C18H24N2OS/c1-3-15(2)19-12-18(21)20(14-17-10-7-11-22-17)13-16-8-5-4-6-9-16/h4-11,15,19H,3,12-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.62272  SlogP: 4.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117341  Sterimol/B1: 2.30206  Sterimol/B2: 5.16919  Sterimol/B3: 5.18214
  Sterimol/B4: 7.56072  Sterimol/L: 14.5039 
 
 Surface and Volume Properties
  Accessible surface: 587.833  Positive charged surface: 346.125  Negative charged surface: 241.708  Volume: 328
  Hydrophobic surface: 504.861  Hydrophilic surface: 82.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01172186
COMGENEX-ZINC04977678