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PUBCHEM-ZINC06821278

 MMsINC code: MMs03867628
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C19H30N2O3/c1-5-14(2)20-19(22)15-8-10-21(11-9-15)13-16-6-7-17(23-3)12-18(16)24-4/h6-7,12,14-15H,5,8-11,13H2,1-4H3,(H,20,22)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.67032  SlogP: 1.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107694  Sterimol/B1: 2.51833  Sterimol/B2: 4.28695  Sterimol/B3: 4.91667
  Sterimol/B4: 6.44208  Sterimol/L: 18.6173 
 
 Surface and Volume Properties
  Accessible surface: 642.597  Positive charged surface: 519.771  Negative charged surface: 122.826  Volume: 356.375
  Hydrophobic surface: 545.214  Hydrophilic surface: 97.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03867627
PUBCHEM-ZINC06821278