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ACROSORGANICS-ZINC00157598

 MMsINC code: MMs00005741
Type: Neutral
Formula: C6H14N2
SMILES:   N1CCN(CC1)CC
InChI:   InChI=1/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.26858  SlogP: -0.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140851  Sterimol/B1: 2.57152  Sterimol/B2: 3.38257  Sterimol/B3: 3.52824
  Sterimol/B4: 4.06496  Sterimol/L: 9.83636 
 
 Surface and Volume Properties
  Accessible surface: 310.147  Positive charged surface: 278.024  Negative charged surface: 32.1228  Volume: 132.125
  Hydrophobic surface: 254.036  Hydrophilic surface: 56.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00005743
ACROSORGANICS-ZINC00157598


MMs00005742
ACROSORGANICS-ZINC00157598