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IFLAB-ZINC04188893

 MMsINC code: MMs02026565
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ccccc1)c1cc(OC)ccc1
InChI:   InChI=1/C22H30N2O4/c1-26-21-8-5-9-22(16-21)28-15-14-27-18-20(25)17-23-10-12-24(13-11-23)19-6-3-2-4-7-19/h2-9,16,20,25H,10-15,17-18H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.16983  SlogP: 0.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456911  Sterimol/B1: 2.36474  Sterimol/B2: 3.49061  Sterimol/B3: 4.16493
  Sterimol/B4: 10.1233  Sterimol/L: 20.7243 
 
 Surface and Volume Properties
  Accessible surface: 728.363  Positive charged surface: 558.13  Negative charged surface: 170.233  Volume: 399
  Hydrophobic surface: 660.848  Hydrophilic surface: 67.515
 
 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:


MMs02026564
IFLAB-ZINC04188893