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PUBCHEM-ZINC02898376

 MMsINC code: MMs02956044
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1ccccc1CCNCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-16-9-7-14(8-10-16)13-18-12-11-15-5-3-4-6-17(15)20-2/h3-10,18H,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.05551  SlogP: 3.30247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028387  Sterimol/B1: 2.45127  Sterimol/B2: 3.86806  Sterimol/B3: 4.27114
  Sterimol/B4: 5.53762  Sterimol/L: 18.3502 
 
 Surface and Volume Properties
  Accessible surface: 571.317  Positive charged surface: 415.196  Negative charged surface: 156.122  Volume: 287.375
  Hydrophobic surface: 537.464  Hydrophilic surface: 33.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02956045
PUBCHEM-ZINC02898376