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PUBCHEM-ZINC03725777

 MMsINC code: MMs03058079
Type: Ionized
Formula: C22H31N2O3+
SMILES:   O(CC)c1cc(ccc1OCC)C([NH+]1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C22H30N2O3/c1-4-26-20-10-9-18(16-21(20)27-5-2)22(24-13-11-23-12-14-24)17-7-6-8-19(15-17)25-3/h6-10,15-16,22-23H,4-5,11-14H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -3.72118  SlogP: 2.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260439  Sterimol/B1: 2.93066  Sterimol/B2: 6.34009  Sterimol/B3: 7.01362
  Sterimol/B4: 7.84515  Sterimol/L: 15.4106 
 
 Surface and Volume Properties
  Accessible surface: 704.955  Positive charged surface: 566.164  Negative charged surface: 138.79  Volume: 389.25
  Hydrophobic surface: 600.787  Hydrophilic surface: 104.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03058078
PUBCHEM-ZINC03725777