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PUBCHEM-ZINC05962948

 MMsINC code: MMs03463266
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CNC(C)C)C)C(C)C
InChI:   InChI=1/C9H22N2/c1-7(2)10-6-9(5)11-8(3)4/h7-11H,6H2,1-5H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.42073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.76047  SlogP: 1.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135816  Sterimol/B1: 2.62416  Sterimol/B2: 3.85139  Sterimol/B3: 4.09291
  Sterimol/B4: 4.44651  Sterimol/L: 12.1176 
 
 Surface and Volume Properties
  Accessible surface: 414.351  Positive charged surface: 309.236  Negative charged surface: 105.114  Volume: 195.25
  Hydrophobic surface: 298.225  Hydrophilic surface: 116.126
 
 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


MMs03463267
PUBCHEM-ZINC05962948