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NCID-ZINC01666145

 MMsINC code: MMs02302319
Type: Tautomer
Formula: C16H31N
SMILES:   N(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.98693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -4.88676  SlogP: 4.47231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484025  Sterimol/B1: 3.11113  Sterimol/B2: 3.95434  Sterimol/B3: 4.28127
  Sterimol/B4: 7.06582  Sterimol/L: 18.1414 
 
 Surface and Volume Properties
  Accessible surface: 603.551  Positive charged surface: 474.795  Negative charged surface: 128.755  Volume: 300.375
  Hydrophobic surface: 496.772  Hydrophilic surface: 106.779
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02302318
NCID-ZINC01666145