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NCID-ZINC01683519

 MMsINC code: MMs02317133
Type: Tautomer
Formula: C12H24N2
SMILES:   N(CCCC#N)(CCCC)CCCC
InChI:   InChI=1/C12H24N2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h3-8,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -2.03789  SlogP: 3.19238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10478  Sterimol/B1: 2.83779  Sterimol/B2: 3.3693  Sterimol/B3: 3.61237
  Sterimol/B4: 9.71587  Sterimol/L: 13.0116 
 
 Surface and Volume Properties
  Accessible surface: 498.692  Positive charged surface: 383.217  Negative charged surface: 115.475  Volume: 237.625
  Hydrophobic surface: 370.523  Hydrophilic surface: 128.169
 
 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:


MMs02317132
NCID-ZINC01683519