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ALFAAESAR-ZINC01536989

 MMsINC code: MMs00021274
Type: Neutral
Formula: C9H20N2
SMILES:   N(CCCN)C1CCCCC1
InChI:   InChI=1/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.18432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.72175  SlogP: 1.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729027  Sterimol/B1: 2.83909  Sterimol/B2: 3.16248  Sterimol/B3: 3.51914
  Sterimol/B4: 4.15245  Sterimol/L: 13.5376 
 
 Surface and Volume Properties
  Accessible surface: 399.908  Positive charged surface: 338.237  Negative charged surface: 61.6709  Volume: 183.375
  Hydrophobic surface: 317.945  Hydrophilic surface: 81.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00021275
ALFAAESAR-ZINC01536989