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ACROSORGANICS-ZINC00005003

 MMsINC code: MMs00002730
Type: Neutral
Formula: C6H14N2
SMILES:   NC1CCCCC1N
InChI:   InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.07082  SlogP: 0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338445  Sterimol/B1: 2.59644  Sterimol/B2: 3.5089  Sterimol/B3: 3.72536
  Sterimol/B4: 3.81892  Sterimol/L: 8.77008 
 
 Surface and Volume Properties
  Accessible surface: 294.689  Positive charged surface: 243.707  Negative charged surface: 50.9824  Volume: 129
  Hydrophobic surface: 196.831  Hydrophilic surface: 97.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00002731
ACROSORGANICS-ZINC00005003