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PUBCHEM-ZINC02013802

 MMsINC code: MMs02850745
Type: Neutral
Formula: C9H22N2
SMILES:   N(CCC(C)C)CCCCN
InChI:   InChI=1/C9H22N2/c1-9(2)5-8-11-7-4-3-6-10/h9,11H,3-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.02551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -1.0118  SlogP: 1.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381999  Sterimol/B1: 2.1262  Sterimol/B2: 2.55522  Sterimol/B3: 3.31149
  Sterimol/B4: 4.64587  Sterimol/L: 15.6056 
 
 Surface and Volume Properties
  Accessible surface: 436.181  Positive charged surface: 362.463  Negative charged surface: 73.7175  Volume: 194.75
  Hydrophobic surface: 309.103  Hydrophilic surface: 127.078
 
 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


MMs02850746
PUBCHEM-ZINC02013802