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PUBCHEM-ZINC05452741

 MMsINC code: MMs03273352
Type: Neutral
Formula: C9H13N
SMILES:   N(CC)(CC)C#CC#CC
InChI:   InChI=1/C9H13N/c1-4-7-8-9-10(5-2)6-3/h5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.05718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.3761  SlogP: 1.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586181  Sterimol/B1: 2.27613  Sterimol/B2: 2.74849  Sterimol/B3: 3.29774
  Sterimol/B4: 6.71695  Sterimol/L: 11.6916 
 
 Surface and Volume Properties
  Accessible surface: 399.261  Positive charged surface: 249.038  Negative charged surface: 99.8665  Volume: 167.75
  Hydrophobic surface: 311.506  Hydrophilic surface: 87.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.