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PUBCHEM-ZINC06020444

 MMsINC code: MMs03495525
Type: Neutral
Formula: C9H20N2
SMILES:   N(N)C(CC1CCCCC1)C
InChI:   InChI=1/C9H20N2/c1-8(11-10)7-9-5-3-2-4-6-9/h8-9,11H,2-7,10H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -2.59208  SlogP: 1.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179876  Sterimol/B1: 2.46311  Sterimol/B2: 2.70114  Sterimol/B3: 3.79308
  Sterimol/B4: 4.88756  Sterimol/L: 11.1851 
 
 Surface and Volume Properties
  Accessible surface: 376.569  Positive charged surface: 298.032  Negative charged surface: 78.5363  Volume: 182
  Hydrophobic surface: 275.378  Hydrophilic surface: 101.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.