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ASINEX-ZINC02524906

 MMsINC code: MMs00274371
Type: Neutral
Formula: C8H18N2
SMILES:   NC1CCN(CC1)C(C)C
InChI:   InChI=1/C8H18N2/c1-7(2)10-5-3-8(9)4-6-10/h7-8H,3-6,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.50844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.38659  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119745  Sterimol/B1: 2.34765  Sterimol/B2: 2.61917  Sterimol/B3: 3.22257
  Sterimol/B4: 5.0235  Sterimol/L: 10.9067 
 
 Surface and Volume Properties
  Accessible surface: 351.684  Positive charged surface: 283.435  Negative charged surface: 68.2483  Volume: 166.25
  Hydrophobic surface: 252.903  Hydrophilic surface: 98.781
 
 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


MMs00274372
ASINEX-ZINC02524906