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PUBCHEM-ZINC02165171

 MMsINC code: MMs02878650
Type: Neutral
Formula: C6H16N2
SMILES:   N(C(CC)C)CCN
InChI:   InChI=1/C6H16N2/c1-3-6(2)8-5-4-7/h6,8H,3-5,7H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.42948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.09497  SlogP: 0.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989406  Sterimol/B1: 1.98697  Sterimol/B2: 2.57689  Sterimol/B3: 3.07515
  Sterimol/B4: 5.63126  Sterimol/L: 10.544 
 
 Surface and Volume Properties
  Accessible surface: 338.348  Positive charged surface: 272.764  Negative charged surface: 65.5843  Volume: 143.25
  Hydrophobic surface: 220.634  Hydrophilic surface: 117.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02878651
PUBCHEM-ZINC02165171