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OAKWOOD-ZINC04716589

 MMsINC code: MMs02553488
Type: Neutral
Formula: C12H26N2
SMILES:   N(CCNCCCC)C1CCCCC1
InChI:   InChI=1/C12H26N2/c1-2-3-9-13-10-11-14-12-7-5-4-6-8-12/h12-14H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.53161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.63976  SlogP: 2.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03727  Sterimol/B1: 2.86482  Sterimol/B2: 3.37376  Sterimol/B3: 3.44028
  Sterimol/B4: 4.22632  Sterimol/L: 17.4521 
 
 Surface and Volume Properties
  Accessible surface: 494.167  Positive charged surface: 415.926  Negative charged surface: 78.2406  Volume: 237.375
  Hydrophobic surface: 437.891  Hydrophilic surface: 56.276
 
 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


MMs02553489
OAKWOOD-ZINC04716589