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OAKWOOD-ZINC02545183

 MMsINC code: MMs02545656
Type: Neutral
Formula: C8H16N2
SMILES:   N(CCCCC)CCC#N
InChI:   InChI=1/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.11199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -1.17619  SlogP: 1.67988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403041  Sterimol/B1: 2.43683  Sterimol/B2: 2.56485  Sterimol/B3: 2.5779
  Sterimol/B4: 3.06716  Sterimol/L: 15.1173 
 
 Surface and Volume Properties
  Accessible surface: 395.139  Positive charged surface: 305.28  Negative charged surface: 89.8593  Volume: 169.875
  Hydrophobic surface: 271.887  Hydrophilic surface: 123.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02545657
OAKWOOD-ZINC02545183