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ASINEX-ZINC02509936

 MMsINC code: MMs00274131
Type: Tautomer
Formula: C7H13N
SMILES:   N(CCCC)CC#C
InChI:   InChI=1/C7H13N/c1-3-5-7-8-6-4-2/h2,8H,3,5-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.68286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -1.32033  SlogP: 1.00931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049742  Sterimol/B1: 2.40808  Sterimol/B2: 2.42773  Sterimol/B3: 2.47713
  Sterimol/B4: 3.32226  Sterimol/L: 13.0717 
 
 Surface and Volume Properties
  Accessible surface: 350.451  Positive charged surface: 232.395  Negative charged surface: 118.056  Volume: 143
  Hydrophobic surface: 280.014  Hydrophilic surface: 70.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00274130
ASINEX-ZINC02509936