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PUBCHEM-ZINC02135497

 MMsINC code: MMs02874861
Type: Neutral
Formula: C16H19NO
SMILES:   OCCCc1cc(ccc1)-c1ccccc1CN
InChI:   InChI=1/C16H19NO/c17-12-15-7-1-2-9-16(15)14-8-3-5-13(11-14)6-4-10-18/h1-3,5,7-9,11,18H,4,6,10,12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8373 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: 0.088356  Sterimol/B1: 3.07211  Sterimol/B2: 3.54561  Sterimol/B3: 3.81758
  Sterimol/B4: 6.79781  Sterimol/L: 14.597 
 
 Surface and Volume Properties
  Accessible surface: 499.905  Positive charged surface: 335.978  Negative charged surface: 161.42  Volume: 259.25
  Hydrophobic surface: 385.395  Hydrophilic surface: 114.51
 
 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


MMs02874862
PUBCHEM-ZINC02135497