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PUBCHEM-ZINC03726004

 MMsINC code: MMs03058217
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(C)c1c(cccc1OC)C([NH+]1CCNCC1)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C22H30N2O4/c1-5-28-18-10-9-16(15-20(18)26-3)21(24-13-11-23-12-14-24)17-7-6-8-19(25-2)22(17)27-4/h6-10,15,21,23H,5,11-14H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.44435  SlogP: 1.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249464  Sterimol/B1: 3.88208  Sterimol/B2: 5.03986  Sterimol/B3: 6.59782
  Sterimol/B4: 8.01178  Sterimol/L: 16.0998 
 
 Surface and Volume Properties
  Accessible surface: 685.167  Positive charged surface: 579.083  Negative charged surface: 106.084  Volume: 400.625
  Hydrophobic surface: 604.005  Hydrophilic surface: 81.162
 
 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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Parent related molecule:


MMs03058216
PUBCHEM-ZINC03726004