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PUBCHEM-ZINC03725749

 MMsINC code: MMs03058047
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(CC)c1cc(ccc1OCC)C([NH+]1CCNCC1)c1ccc(OC)cc1OC
InChI:   InChI=1/C23H32N2O4/c1-5-28-20-10-7-17(15-22(20)29-6-2)23(25-13-11-24-12-14-25)19-9-8-18(26-3)16-21(19)27-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.77156  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347168  Sterimol/B1: 2.45918  Sterimol/B2: 5.95723  Sterimol/B3: 6.85823
  Sterimol/B4: 8.20075  Sterimol/L: 15.512 
 
 Surface and Volume Properties
  Accessible surface: 736.679  Positive charged surface: 611.338  Negative charged surface: 125.341  Volume: 413.75
  Hydrophobic surface: 635.148  Hydrophilic surface: 101.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs03058046
PUBCHEM-ZINC03725749