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ALFAAESAR-ZINC01662574

 MMsINC code: MMs00021638
Type: Neutral
Formula: C10H24N2
SMILES:   N(CCCC)(CCCC)CCN
InChI:   InChI=1/C10H24N2/c1-3-5-8-12(10-7-11)9-6-4-2/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -1.26819  SlogP: 1.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867745  Sterimol/B1: 2.39014  Sterimol/B2: 2.60832  Sterimol/B3: 3.53021
  Sterimol/B4: 8.10953  Sterimol/L: 13.2361 
 
 Surface and Volume Properties
  Accessible surface: 456.426  Positive charged surface: 378.219  Negative charged surface: 78.2073  Volume: 212.375
  Hydrophobic surface: 343.376  Hydrophilic surface: 113.05
 
 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


MMs00021640
ALFAAESAR-ZINC01662574


MMs00021639
ALFAAESAR-ZINC01662574