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PUBCHEM-ZINC05973223

 MMsINC code: MMs03468726
Type: Neutral
Formula: C12H28N2
SMILES:   N(CCCCC)CCNCCCCC
InChI:   InChI=1/C12H28N2/c1-3-5-7-9-13-11-12-14-10-8-6-4-2/h13-14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.89279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -2.24326  SlogP: 2.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168406  Sterimol/B1: 2.53091  Sterimol/B2: 2.53825  Sterimol/B3: 2.56269
  Sterimol/B4: 3.0697  Sterimol/L: 20.7962 
 
 Surface and Volume Properties
  Accessible surface: 541.304  Positive charged surface: 461.036  Negative charged surface: 80.268  Volume: 252.125
  Hydrophobic surface: 457.443  Hydrophilic surface: 83.861
 
 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


MMs03468727
PUBCHEM-ZINC05973223