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NCID-ZINC01688467

 MMsINC code: MMs02321029
Type: Neutral
Formula: C16H19NO
SMILES:   O(CCNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-14(15-8-4-2-5-9-15)17-12-13-18-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.29731  SlogP: 3.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710233  Sterimol/B1: 2.38266  Sterimol/B2: 3.02161  Sterimol/B3: 3.91766
  Sterimol/B4: 7.03004  Sterimol/L: 15.2007 
 
 Surface and Volume Properties
  Accessible surface: 523.633  Positive charged surface: 323.532  Negative charged surface: 200.102  Volume: 262.625
  Hydrophobic surface: 490.752  Hydrophilic surface: 32.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02321030
NCID-ZINC01688467