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NCID-ZINC01682002

 MMsINC code: MMs02315830
Type: Tautomer
Formula: C14H28N2
SMILES:   N(CCCCCC#N)(CCCC)CCCC
InChI:   InChI=1/C14H28N2/c1-3-5-12-16(13-6-4-2)14-10-8-7-9-11-15/h3-10,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -2.44143  SlogP: 3.97258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685967  Sterimol/B1: 2.16265  Sterimol/B2: 2.55307  Sterimol/B3: 3.77952
  Sterimol/B4: 10.8498  Sterimol/L: 15.4931 
 
 Surface and Volume Properties
  Accessible surface: 559.475  Positive charged surface: 435.327  Negative charged surface: 124.148  Volume: 274.75
  Hydrophobic surface: 430.253  Hydrophilic surface: 129.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02315829
NCID-ZINC01682002