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CHEMBRIDGE-ZINC02181882

 MMsINC code: MMs00703732
Type: Neutral
Formula: C16H26N2O3
SMILES:   O1CCN(CC1)CCNCc1cccc(OC)c1OCC
InChI:   InChI=1/C16H26N2O3/c1-3-21-16-14(5-4-6-15(16)19-2)13-17-7-8-18-9-11-20-12-10-18/h4-6,17H,3,7-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.74272  SlogP: 1.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707273  Sterimol/B1: 2.31271  Sterimol/B2: 3.5037  Sterimol/B3: 3.71111
  Sterimol/B4: 8.3838  Sterimol/L: 16.746 
 
 Surface and Volume Properties
  Accessible surface: 585.539  Positive charged surface: 484.029  Negative charged surface: 101.51  Volume: 305
  Hydrophobic surface: 519.969  Hydrophilic surface: 65.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00703733
CHEMBRIDGE-ZINC02181882