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FRINTON-ZINC02563316

 MMsINC code: MMs01728037
Type: Neutral
Formula: C7H18N2
SMILES:   N(CCCCCN)(C)C
InChI:   InChI=1/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.2149  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572732  Sterimol/B1: 2.10781  Sterimol/B2: 2.67127  Sterimol/B3: 3.12385
  Sterimol/B4: 4.58119  Sterimol/L: 13.0745 
 
 Surface and Volume Properties
  Accessible surface: 367.617  Positive charged surface: 342.256  Negative charged surface: 25.3609  Volume: 160.875
  Hydrophobic surface: 299.217  Hydrophilic surface: 68.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01728038
FRINTON-ZINC02563316