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PUBCHEM-ZINC02567983

 MMsINC code: MMs02902256
Type: Neutral
Formula: C9H22N2
SMILES:   N(CCCC(N)C)(CC)CC
InChI:   InChI=1/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.56496  SlogP: 1.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104924  Sterimol/B1: 2.16659  Sterimol/B2: 3.1002  Sterimol/B3: 3.64209
  Sterimol/B4: 6.62553  Sterimol/L: 12.3932 
 
 Surface and Volume Properties
  Accessible surface: 416.353  Positive charged surface: 335.474  Negative charged surface: 80.8791  Volume: 195.625
  Hydrophobic surface: 297.115  Hydrophilic surface: 119.238
 
 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


MMs02902257
PUBCHEM-ZINC02567983