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PUBCHEM-ZINC05518757

 MMsINC code: MMs03295579
Type: Neutral
Formula: C17H19NO2
SMILES:   O1CCCOc2c1cc(cc2)C(N)Cc1ccccc1
InChI:   InChI=1/C17H19NO2/c18-15(11-13-5-2-1-3-6-13)14-7-8-16-17(12-14)20-10-4-9-19-16/h1-3,5-8,12,15H,4,9-11,18H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.33054  SlogP: 3.18587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402399  Sterimol/B1: 2.87461  Sterimol/B2: 3.50489  Sterimol/B3: 3.50612
  Sterimol/B4: 5.34539  Sterimol/L: 15.918 
 
 Surface and Volume Properties
  Accessible surface: 510.56  Positive charged surface: 341.217  Negative charged surface: 169.343  Volume: 273.375
  Hydrophobic surface: 452.128  Hydrophilic surface: 58.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03295580
PUBCHEM-ZINC05518757