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MDPI-ZINC01580846

 MMsINC code: MMs02175797
Type: Neutral
Formula: C14H20N2
SMILES:   N#CC1(CCCCC1)C1(CCCCC1)C#N
InChI:   InChI=1/C14H20N2/c15-11-13(7-3-1-4-8-13)14(12-16)9-5-2-6-10-14/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -3.80344  SlogP: 3.93457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178415  Sterimol/B1: 3.62414  Sterimol/B2: 3.6246  Sterimol/B3: 4.44713
  Sterimol/B4: 5.13183  Sterimol/L: 12.241 
 
 Surface and Volume Properties
  Accessible surface: 415.651  Positive charged surface: 264.351  Negative charged surface: 151.301  Volume: 235.625
  Hydrophobic surface: 329.142  Hydrophilic surface: 86.509
 
 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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Ions/Tautomers related molecules: no related molecules available.