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PUBCHEM-ZINC02015305

 MMsINC code: MMs02851666
Type: Neutral
Formula: C7H14N2
SMILES:   NCCCCCCC#N
InChI:   InChI=1/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.52021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.66172  SlogP: 1.41918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519761  Sterimol/B1: 2.25065  Sterimol/B2: 2.4731  Sterimol/B3: 2.5444
  Sterimol/B4: 3.35046  Sterimol/L: 13.6798 
 
 Surface and Volume Properties
  Accessible surface: 357.931  Positive charged surface: 279.852  Negative charged surface: 78.0781  Volume: 151.375
  Hydrophobic surface: 211.133  Hydrophilic surface: 146.798
 
 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


MMs02851667
PUBCHEM-ZINC02015305