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PUBCHEM-ZINC05966529

 MMsINC code: MMs03466328
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CCOCC[NH+]1CCN(CC1)C)c1ccccc1OC
InChI:   InChI=1/C16H26N2O3/c1-17-7-9-18(10-8-17)11-12-20-13-14-21-16-6-4-3-5-15(16)19-2/h3-6H,7-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -1.54851  SlogP: -0.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141691  Sterimol/B1: 2.29398  Sterimol/B2: 3.80182  Sterimol/B3: 4.72885
  Sterimol/B4: 7.72384  Sterimol/L: 14.9984 
 
 Surface and Volume Properties
  Accessible surface: 605.019  Positive charged surface: 527.578  Negative charged surface: 77.4407  Volume: 312.125
  Hydrophobic surface: 571.322  Hydrophilic surface: 33.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03466327
PUBCHEM-ZINC05966529