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PUBCHEM-ZINC05973613

 MMsINC code: MMs03469225
Type: Neutral
Formula: C18H23NO
SMILES:   Oc1ccccc1C(NCCCC)Cc1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-13-19-17(14-15-9-5-4-6-10-15)16-11-7-8-12-18(16)20/h4-12,17,19-20H,2-3,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.637  SlogP: 4.16117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184133  Sterimol/B1: 2.09446  Sterimol/B2: 3.62742  Sterimol/B3: 3.87454
  Sterimol/B4: 10.7729  Sterimol/L: 13.0189 
 
 Surface and Volume Properties
  Accessible surface: 554.766  Positive charged surface: 358.607  Negative charged surface: 196.159  Volume: 297.375
  Hydrophobic surface: 490.554  Hydrophilic surface: 64.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03469226
PUBCHEM-ZINC05973613