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CHEMBRIDGE-ZINC04987075

 MMsINC code: MMs00820234
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CN(C)C1CCCCC1
InChI:   InChI=1/C14H20N2O2/c1-15(13-7-3-2-4-8-13)11-12-6-5-9-14(10-12)16(17)18/h5-6,9-10,13H,2-4,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -3.5177  SlogP: 3.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727736  Sterimol/B1: 2.41407  Sterimol/B2: 2.91118  Sterimol/B3: 3.64914
  Sterimol/B4: 5.96839  Sterimol/L: 15.1685 
 
 Surface and Volume Properties
  Accessible surface: 476.02  Positive charged surface: 303.841  Negative charged surface: 172.179  Volume: 249.625
  Hydrophobic surface: 388.325  Hydrophilic surface: 87.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00820235
CHEMBRIDGE-ZINC04987075