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CHEMBRIDGE-ZINC02822236

 MMsINC code: MMs00719152
Type: Neutral
Formula: C17H21NO2
SMILES:   O(c1cc(OCCCN(C)C)ccc1)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-18(2)12-7-13-19-16-10-6-11-17(14-16)20-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.31763  SlogP: 3.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365967  Sterimol/B1: 3.08103  Sterimol/B2: 3.53657  Sterimol/B3: 4.49312
  Sterimol/B4: 5.55156  Sterimol/L: 17.7522 
 
 Surface and Volume Properties
  Accessible surface: 559.061  Positive charged surface: 403.174  Negative charged surface: 155.886  Volume: 285.625
  Hydrophobic surface: 550.494  Hydrophilic surface: 8.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00719153
CHEMBRIDGE-ZINC02822236