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PUBCHEM-ZINC05964850

 MMsINC code: MMs03465235
Type: Neutral
Formula: C12H28N2
SMILES:   N(C(CC)CC)CCNC(CC)CC
InChI:   InChI=1/C12H28N2/c1-5-11(6-2)13-9-10-14-12(7-3)8-4/h11-14H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.24034  SlogP: 2.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775635  Sterimol/B1: 2.45712  Sterimol/B2: 2.74053  Sterimol/B3: 3.74299
  Sterimol/B4: 7.06264  Sterimol/L: 12.7819 
 
 Surface and Volume Properties
  Accessible surface: 487.705  Positive charged surface: 371.207  Negative charged surface: 116.498  Volume: 250
  Hydrophobic surface: 380.198  Hydrophilic surface: 107.507
 
 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


MMs03465236
PUBCHEM-ZINC05964850