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ASINEX-ZINC04298698

 MMsINC code: MMs00323384
Type: Tautomer
Formula: C16H28N2+2
SMILES:   [NH2+](C(C)c1ccccc1)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C16H26N2/c1-12-11-18(4)13(2)10-16(12)17-14(3)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/p+2/t12-,13+,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.38306  SlogP: 0.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862457  Sterimol/B1: 2.47287  Sterimol/B2: 2.61471  Sterimol/B3: 4.47016
  Sterimol/B4: 6.94672  Sterimol/L: 15.1821 
 
 Surface and Volume Properties
  Accessible surface: 514.05  Positive charged surface: 385.089  Negative charged surface: 128.961  Volume: 290
  Hydrophobic surface: 418.662  Hydrophilic surface: 95.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00323383
ASINEX-ZINC04298698