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CHEMBRIDGE-ZINC04021824

 MMsINC code: MMs00759770
Type: Tautomer
Formula: C19H30N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C/c1ccccc1)C1CC(CC1)C
InChI:   InChI=1/C19H28N2/c1-17-9-10-19(16-17)21-14-12-20(13-15-21)11-5-8-18-6-3-2-4-7-18/h2-8,17,19H,9-16H2,1H3/p+2/b8-5-/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -3.23124  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897999  Sterimol/B1: 3.1795  Sterimol/B2: 3.33109  Sterimol/B3: 4.63218
  Sterimol/B4: 6.73324  Sterimol/L: 15.7799 
 
 Surface and Volume Properties
  Accessible surface: 584.225  Positive charged surface: 459.25  Negative charged surface: 124.975  Volume: 330.25
  Hydrophobic surface: 518.51  Hydrophilic surface: 65.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00759768
CHEMBRIDGE-ZINC04021824