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PUBCHEM-ZINC04976390

 MMsINC code: MMs03187029
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(NCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.21972  SlogP: 3.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193247  Sterimol/B1: 2.3783  Sterimol/B2: 3.05491  Sterimol/B3: 4.29346
  Sterimol/B4: 8.46947  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 511.771  Positive charged surface: 323.197  Negative charged surface: 188.574  Volume: 275.75
  Hydrophobic surface: 460.655  Hydrophilic surface: 51.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03187030
PUBCHEM-ZINC04976390