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PUBCHEM-ZINC03725640

 MMsINC code: MMs03057953
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H30N2O4/c1-5-28-21-14-16(6-9-19(21)26-3)22(24-12-10-23-11-13-24)18-8-7-17(25-2)15-20(18)27-4/h6-9,14-15,22-23H,5,10-13H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.605 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: 0.37431  Sterimol/B1: 3.13326  Sterimol/B2: 3.8331  Sterimol/B3: 7.77272
  Sterimol/B4: 8.85114  Sterimol/L: 14.7697 
 
 Surface and Volume Properties
  Accessible surface: 706.534  Positive charged surface: 600.363  Negative charged surface: 106.171  Volume: 397.875
  Hydrophobic surface: 621.461  Hydrophilic surface: 85.073
 
 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:


MMs03057952
PUBCHEM-ZINC03725640