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ACROSORGANICS-ZINC01599570

 MMsINC code: MMs00009776
Type: Neutral
Formula: C15H34N+
SMILES:   [NH+](CCCCC)(CCCCC)CCCCC
InChI:   InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.64755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.444 g/mol  logS: -4.1423  SlogP: 3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637698  Sterimol/B1: 2.54525  Sterimol/B2: 2.61184  Sterimol/B3: 3.24926
  Sterimol/B4: 9.93831  Sterimol/L: 17.1528 
 
 Surface and Volume Properties
  Accessible surface: 588.24  Positive charged surface: 490.075  Negative charged surface: 98.1655  Volume: 293.5
  Hydrophobic surface: 502.546  Hydrophilic surface: 85.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00009777
ACROSORGANICS-ZINC01599570