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PUBCHEM-ZINC02003447

 MMsINC code: MMs02844898
Type: Neutral
Formula: C16H22N2O2
SMILES:   o1nc(cc1-c1ccccc1OCCN(CC)CC)C
InChI:   InChI=1/C16H22N2O2/c1-4-18(5-2)10-11-19-15-9-7-6-8-14(15)16-12-13(3)17-20-16/h6-9,12H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.34249  SlogP: 3.37062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760501  Sterimol/B1: 3.06289  Sterimol/B2: 3.70372  Sterimol/B3: 5.6996
  Sterimol/B4: 6.71266  Sterimol/L: 13.0015 
 
 Surface and Volume Properties
  Accessible surface: 540.244  Positive charged surface: 367.577  Negative charged surface: 172.667  Volume: 286.25
  Hydrophobic surface: 477.069  Hydrophilic surface: 63.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02844899
PUBCHEM-ZINC02003447