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ALFAAESAR-ZINC01045433

 MMsINC code: MMs00021168
Type: Neutral
Formula: C13H17N
SMILES:   N#CCc1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -4.16688  SlogP: 3.29475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105127  Sterimol/B1: 2.59843  Sterimol/B2: 3.87759  Sterimol/B3: 4.74537
  Sterimol/B4: 4.74835  Sterimol/L: 10.7353 
 
 Surface and Volume Properties
  Accessible surface: 402.686  Positive charged surface: 236.918  Negative charged surface: 165.768  Volume: 211.375
  Hydrophobic surface: 334.924  Hydrophilic surface: 67.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.