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PUBCHEM-ZINC03603566

 MMsINC code: MMs03019706
Type: Ionized
Formula: C22H31N2O+
SMILES:   OC(C(Cc1ccccc1)C[NH+]1CCN(CC1)C)(C)c1ccccc1
InChI:   InChI=1/C22H30N2O/c1-22(25,20-11-7-4-8-12-20)21(17-19-9-5-3-6-10-19)18-24-15-13-23(2)14-16-24/h3-12,21,25H,13-18H2,1-2H3/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -3.30904  SlogP: 1.89477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13436  Sterimol/B1: 2.15758  Sterimol/B2: 2.76914  Sterimol/B3: 5.00903
  Sterimol/B4: 8.96437  Sterimol/L: 16.318 
 
 Surface and Volume Properties
  Accessible surface: 597.259  Positive charged surface: 463.754  Negative charged surface: 133.505  Volume: 375.875
  Hydrophobic surface: 539.843  Hydrophilic surface: 57.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03019705
PUBCHEM-ZINC03603566