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PUBCHEM-ZINC02135378

 MMsINC code: MMs02874788
Type: Neutral
Formula: C16H19NO
SMILES:   OCCCc1ccccc1-c1ccccc1CN
InChI:   InChI=1/C16H19NO/c17-12-14-7-2-4-10-16(14)15-9-3-1-6-13(15)8-5-11-18/h1-4,6-7,9-10,18H,5,8,11-12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.51044  SlogP: 3.00357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408365  Sterimol/B1: 2.46296  Sterimol/B2: 3.83798  Sterimol/B3: 4.56836
  Sterimol/B4: 8.81619  Sterimol/L: 11.9079 
 
 Surface and Volume Properties
  Accessible surface: 481.445  Positive charged surface: 339.847  Negative charged surface: 141.475  Volume: 259.5
  Hydrophobic surface: 366.093  Hydrophilic surface: 115.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02874789
PUBCHEM-ZINC02135378