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PUBCHEM-ZINC02010879

 MMsINC code: MMs02849030
Type: Neutral
Formula: C12H28N2
SMILES:   N(CC(C)C)CCCCNCC(C)C
InChI:   InChI=1/C12H28N2/c1-11(2)9-13-7-5-6-8-14-10-12(3)4/h11-14H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.42896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -0.98946  SlogP: 2.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351495  Sterimol/B1: 2.49318  Sterimol/B2: 2.78078  Sterimol/B3: 3.54947
  Sterimol/B4: 3.88199  Sterimol/L: 18.3069 
 
 Surface and Volume Properties
  Accessible surface: 519.215  Positive charged surface: 425.627  Negative charged surface: 93.5882  Volume: 251
  Hydrophobic surface: 412.819  Hydrophilic surface: 106.396
 
 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


MMs02849031
PUBCHEM-ZINC02010879