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ALFAAESAR-ZINC02563384

 MMsINC code: MMs00023801
Type: Neutral
Formula: C14H32N2
SMILES:   N(CC(C)C)CCCCCCNCC(C)C
InChI:   InChI=1/C14H32N2/c1-13(2)11-15-9-7-5-6-8-10-16-12-14(3)4/h13-16H,5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.35226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -1.393  SlogP: 3.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252271  Sterimol/B1: 2.12287  Sterimol/B2: 2.57748  Sterimol/B3: 3.7702
  Sterimol/B4: 4.22924  Sterimol/L: 20.8039 
 
 Surface and Volume Properties
  Accessible surface: 587.638  Positive charged surface: 483.962  Negative charged surface: 103.676  Volume: 284.625
  Hydrophobic surface: 483.771  Hydrophilic surface: 103.867
 
 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


MMs00023802
ALFAAESAR-ZINC02563384