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ACROSORGANICS-ZINC04521886

 MMsINC code: MMs00018347
Type: Tautomer
Formula: C18H39N
SMILES:   N(CCCCCC)(CCCCCC)CCCCCC
InChI:   InChI=1/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.27174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.517 g/mol  logS: -5.71235  SlogP: 6.0293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583637  Sterimol/B1: 2.42544  Sterimol/B2: 2.59187  Sterimol/B3: 3.97098
  Sterimol/B4: 13.391  Sterimol/L: 17.6496 
 
 Surface and Volume Properties
  Accessible surface: 678.163  Positive charged surface: 562.242  Negative charged surface: 115.922  Volume: 343
  Hydrophobic surface: 608.615  Hydrophilic surface: 69.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00018346
ACROSORGANICS-ZINC04521886