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ASINEX-ZINC00259169

 MMsINC code: MMs00101431
Type: Neutral
Formula: C8H16N2
SMILES:   N12C(CCCC1)CNCC2
InChI:   InChI=1/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -0.15836  SlogP: 0.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164253  Sterimol/B1: 2.6354  Sterimol/B2: 3.17984  Sterimol/B3: 3.4776
  Sterimol/B4: 4.50416  Sterimol/L: 9.8529 
 
 Surface and Volume Properties
  Accessible surface: 330.758  Positive charged surface: 295.444  Negative charged surface: 35.3142  Volume: 156.125
  Hydrophobic surface: 300.289  Hydrophilic surface: 30.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00101432
ASINEX-ZINC00259169


MMs00101433
ASINEX-ZINC00259169