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PUBCHEM-ZINC02006655

 MMsINC code: MMs02846647
Type: Ionized
Formula: C18H23N2O+
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCC[NH+](C)C)cccc3
InChI:   InChI=1/C18H22N2O/c1-19(2)11-6-12-20-17-8-5-4-7-15(17)16-13-14(21-3)9-10-18(16)20/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -3.54112  SlogP: 2.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624628  Sterimol/B1: 2.27941  Sterimol/B2: 3.01354  Sterimol/B3: 4.64737
  Sterimol/B4: 8.94016  Sterimol/L: 15.8462 
 
 Surface and Volume Properties
  Accessible surface: 562.671  Positive charged surface: 420.007  Negative charged surface: 132.601  Volume: 305.375
  Hydrophobic surface: 496.623  Hydrophilic surface: 66.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02846646
PUBCHEM-ZINC02006655