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PUBCHEM-ZINC02000133

 MMsINC code: MMs02842461
Type: Neutral
Formula: C17H19NO2
SMILES:   O1CCOc2c1cc(cc2)CCC(N)c1ccccc1
InChI:   InChI=1/C17H19NO2/c18-15(14-4-2-1-3-5-14)8-6-13-7-9-16-17(12-13)20-11-10-19-16/h1-5,7,9,12,15H,6,8,10-11,18H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5998 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: 0.084012  Sterimol/B1: 2.82792  Sterimol/B2: 2.99807  Sterimol/B3: 4.70769
  Sterimol/B4: 5.79281  Sterimol/L: 15.866 
 
 Surface and Volume Properties
  Accessible surface: 529.888  Positive charged surface: 357.523  Negative charged surface: 172.365  Volume: 275.125
  Hydrophobic surface: 463.047  Hydrophilic surface: 66.841
 
 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


MMs02842462
PUBCHEM-ZINC02000133