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PUBCHEM-ZINC05649870

 MMsINC code: MMs03335986
Type: Ionized
Formula: C23H28N3O+
SMILES:   OC(CN1CC[NH+](CC1)C\C=C\c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O/c27-23(21-17-24-22-11-5-4-10-20(21)22)18-26-15-13-25(14-16-26)12-6-9-19-7-2-1-3-8-19/h1-11,17,23-24,27H,12-16,18H2/p+1/b9-6+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -3.63975  SlogP: 2.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464176  Sterimol/B1: 2.75051  Sterimol/B2: 3.60853  Sterimol/B3: 4.02344
  Sterimol/B4: 7.73031  Sterimol/L: 20.3359 
 
 Surface and Volume Properties
  Accessible surface: 682.929  Positive charged surface: 457.115  Negative charged surface: 221.569  Volume: 383.625
  Hydrophobic surface: 567.806  Hydrophilic surface: 115.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03335985
PUBCHEM-ZINC05649870