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PUBCHEM-ZINC05840899

 MMsINC code: MMs03410727
Type: Neutral
Formula: C8H18N2
SMILES:   NC1CCCCCCC1N
InChI:   InChI=1/C8H18N2/c9-7-5-3-1-2-4-6-8(7)10/h7-8H,1-6,9-10H2/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.95962  SlogP: 0.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317529  Sterimol/B1: 2.19939  Sterimol/B2: 3.66079  Sterimol/B3: 4.1443
  Sterimol/B4: 4.45933  Sterimol/L: 9.1376 
 
 Surface and Volume Properties
  Accessible surface: 332.562  Positive charged surface: 269.734  Negative charged surface: 62.8275  Volume: 158.75
  Hydrophobic surface: 229.483  Hydrophilic surface: 103.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03410728
PUBCHEM-ZINC05840899