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ACROSORGANICS-ZINC01543408

 MMsINC code: MMs00009114
Type: Neutral
Formula: C6H16N2
SMILES:   NCCCCCCN
InChI:   InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.56478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.21966  SlogP: 0.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506473  Sterimol/B1: 2.13008  Sterimol/B2: 2.37495  Sterimol/B3: 2.37583
  Sterimol/B4: 3.02315  Sterimol/L: 12.9353 
 
 Surface and Volume Properties
  Accessible surface: 345.852  Positive charged surface: 301.915  Negative charged surface: 43.9368  Volume: 144.75
  Hydrophobic surface: 213.109  Hydrophilic surface: 132.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00009115
ACROSORGANICS-ZINC01543408