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ASINEX-ZINC04503356

 MMsINC code: MMs00344793
Type: Neutral
Formula: C8H18N2
SMILES:   N(CCN1CCCCC1)C
InChI:   InChI=1/C8H18N2/c1-9-5-8-10-6-3-2-4-7-10/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.00952  SlogP: 0.6917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840084  Sterimol/B1: 2.84141  Sterimol/B2: 3.28294  Sterimol/B3: 3.62756
  Sterimol/B4: 4.08961  Sterimol/L: 12.3657 
 
 Surface and Volume Properties
  Accessible surface: 369.243  Positive charged surface: 335.771  Negative charged surface: 33.4719  Volume: 168.125
  Hydrophobic surface: 340.773  Hydrophilic surface: 28.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00344794
ASINEX-ZINC04503356


MMs00344795
ASINEX-ZINC04503356