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ACROSORGANICS-ZINC00157494

 MMsINC code: MMs00005689
Type: Neutral
Formula: C6H14N2O
SMILES:   O1CCN(CC1)CCN
InChI:   InChI=1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.52873  SlogP: -0.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116982  Sterimol/B1: 2.42591  Sterimol/B2: 2.84657  Sterimol/B3: 3.18035
  Sterimol/B4: 5.18298  Sterimol/L: 10.3906 
 
 Surface and Volume Properties
  Accessible surface: 324.033  Positive charged surface: 293.362  Negative charged surface: 30.6707  Volume: 139.75
  Hydrophobic surface: 241.381  Hydrophilic surface: 82.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00005690
ACROSORGANICS-ZINC00157494