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ASINEX-ZINC04311527

 MMsINC code: MMs00324420
Type: Ionized
Formula: C14H31N2+
SMILES:   [NH2+](CCN)C1CCCCCCCCCCC1
InChI:   InChI=1/C14H30N2/c15-12-13-16-14-10-8-6-4-2-1-3-5-7-9-11-14/h14,16H,1-13,15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.416 g/mol  logS: -3.58691  SlogP: 2.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291022  Sterimol/B1: 2.34764  Sterimol/B2: 4.25069  Sterimol/B3: 5.71048
  Sterimol/B4: 5.93262  Sterimol/L: 12.1817 
 
 Surface and Volume Properties
  Accessible surface: 484.347  Positive charged surface: 414.861  Negative charged surface: 69.4861  Volume: 273.5
  Hydrophobic surface: 400.103  Hydrophilic surface: 84.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00324418
ASINEX-ZINC04311527