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ALFAAESAR-ZINC04977317

 MMsINC code: MMs00025181
Type: Neutral
Formula: C14H32N2
SMILES:   N(CCCCCCNCCCC)CCCC
InChI:   InChI=1/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -2.0199  SlogP: 3.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134476  Sterimol/B1: 2.31093  Sterimol/B2: 2.43537  Sterimol/B3: 2.59383
  Sterimol/B4: 3.11317  Sterimol/L: 23.3125 
 
 Surface and Volume Properties
  Accessible surface: 602.812  Positive charged surface: 510.124  Negative charged surface: 92.688  Volume: 290
  Hydrophobic surface: 520.175  Hydrophilic surface: 82.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00025182
ALFAAESAR-ZINC04977317