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PUBCHEM-ZINC02043186

 MMsINC code: MMs02863933
Type: Neutral
Formula: C6H17N3
SMILES:   N(CCCCN)CCN
InChI:   InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.19057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 0.85626  SlogP: -0.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037988  Sterimol/B1: 2.22867  Sterimol/B2: 2.43964  Sterimol/B3: 2.73484
  Sterimol/B4: 3.10895  Sterimol/L: 14.0869 
 
 Surface and Volume Properties
  Accessible surface: 376.952  Positive charged surface: 335.272  Negative charged surface: 41.6801  Volume: 156.5
  Hydrophobic surface: 222.912  Hydrophilic surface: 154.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02863934
PUBCHEM-ZINC02043186