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NCID-ZINC01666145

 MMsINC code: MMs02302318
Type: Neutral
Formula: C16H32N+
SMILES:   [NH+](CCCC)(CCCC)CC#CCCCCC
InChI:   InChI=1/C16H31N/c1-4-7-10-11-12-13-16-17(14-8-5-2)15-9-6-3/h4-11,14-16H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0897594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -4.86237  SlogP: 3.05521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107474  Sterimol/B1: 2.47238  Sterimol/B2: 3.85328  Sterimol/B3: 5.52739
  Sterimol/B4: 6.82573  Sterimol/L: 17.4931 
 
 Surface and Volume Properties
  Accessible surface: 611.973  Positive charged surface: 488.303  Negative charged surface: 123.67  Volume: 303.875
  Hydrophobic surface: 492.006  Hydrophilic surface: 119.967
 
 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


MMs02302319
NCID-ZINC01666145