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NCID-ZINC01599822

 MMsINC code: MMs02253028
Type: Tautomer
Formula: C14H24N2
SMILES:   N1(CCCCC1)CC#CCN1CCCCC1
InChI:   InChI=1/C14H24N2/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.38338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -1.82286  SlogP: 1.96161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876223  Sterimol/B1: 2.879  Sterimol/B2: 3.24907  Sterimol/B3: 4.21859
  Sterimol/B4: 5.49329  Sterimol/L: 14.3248 
 
 Surface and Volume Properties
  Accessible surface: 494.788  Positive charged surface: 410.324  Negative charged surface: 84.4644  Volume: 251.625
  Hydrophobic surface: 447.268  Hydrophilic surface: 47.52
 
 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:


MMs02253027
NCID-ZINC01599822