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ALFAAESAR-ZINC01604127

 MMsINC code: MMs00021476
Type: Tautomer
Formula: C13H30N2
SMILES:   N(CCC)(CCC)CN(CCC)CCC
InChI:   InChI=1/C13H30N2/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4/h5-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -1.20774  SlogP: 3.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249711  Sterimol/B1: 1.97128  Sterimol/B2: 3.32752  Sterimol/B3: 5.03215
  Sterimol/B4: 8.8158  Sterimol/L: 13.2137 
 
 Surface and Volume Properties
  Accessible surface: 510.62  Positive charged surface: 406.327  Negative charged surface: 104.294  Volume: 266.625
  Hydrophobic surface: 418.223  Hydrophilic surface: 92.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00021475
ALFAAESAR-ZINC01604127