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PUBCHEM-ZINC05132713

 MMsINC code: MMs03207684
Type: Neutral
Formula: C22H29N2O3+
SMILES:   O(C(=O)C(CO)C/1CC2[N+](C\C\1=C/C)(CCc1c2[nH]c2c1cccc2)C)C
InChI:   InChI=1/C22H29N2O3/c1-4-14-12-24(2)10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-25)22(26)27-3/h4-8,17-18,20,23,25H,9-13H2,1-3H3/q+1/b14-4+/t17-,18+,20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -2.65806  SlogP: 3.05487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10459  Sterimol/B1: 1.97334  Sterimol/B2: 3.80308  Sterimol/B3: 4.14446
  Sterimol/B4: 9.92624  Sterimol/L: 14.9005 
 
 Surface and Volume Properties
  Accessible surface: 605.83  Positive charged surface: 451.84  Negative charged surface: 148.679  Volume: 364.375
  Hydrophobic surface: 488.564  Hydrophilic surface: 117.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.