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PUBCHEM-ZINC05191579

 MMsINC code: MMs03222350
Type: Neutral
Formula: C8H18N2
SMILES:   NCCC1CCC1CCN
InChI:   InChI=1/C8H18N2/c9-5-3-7-1-2-8(7)4-6-10/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)=10.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.70874  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944902  Sterimol/B1: 2.09643  Sterimol/B2: 2.88132  Sterimol/B3: 2.9076
  Sterimol/B4: 5.29581  Sterimol/L: 12.4683 
 
 Surface and Volume Properties
  Accessible surface: 378.94  Positive charged surface: 232.965  Negative charged surface: 37.427  Volume: 166.75
  Hydrophobic surface: 243.521  Hydrophilic surface: 135.419
 
 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


MMs03222351
PUBCHEM-ZINC05191579