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ASINEX-ZINC01655612

 MMsINC code: MMs00255574
Type: Neutral
Formula: C9H20N2
SMILES:   N1CCCCC1CCN(C)C
InChI:   InChI=1/C9H20N2/c1-11(2)8-6-9-5-3-4-7-10-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.38927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.21129  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122532  Sterimol/B1: 2.54804  Sterimol/B2: 3.1347  Sterimol/B3: 3.963
  Sterimol/B4: 4.14777  Sterimol/L: 12.421 
 
 Surface and Volume Properties
  Accessible surface: 389.547  Positive charged surface: 359.472  Negative charged surface: 30.0754  Volume: 185.25
  Hydrophobic surface: 370.567  Hydrophilic surface: 18.98
 
 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


MMs00255575
ASINEX-ZINC01655612