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PUBCHEM-ZINC02047408

 MMsINC code: MMs02865373
Type: Neutral
Formula: C6H14N2O
SMILES:   O=CC(N)CCCCN
InChI:   InChI=1/C6H14N2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4,7-8H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.38888  SlogP: -0.3584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087328  Sterimol/B1: 2.61027  Sterimol/B2: 3.07956  Sterimol/B3: 3.25829
  Sterimol/B4: 3.39837  Sterimol/L: 12.1636 
 
 Surface and Volume Properties
  Accessible surface: 343.231  Positive charged surface: 271.451  Negative charged surface: 71.7807  Volume: 142.125
  Hydrophobic surface: 165.335  Hydrophilic surface: 177.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02865374
PUBCHEM-ZINC02047408