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PUBCHEM-ZINC05964832

 MMsINC code: MMs03465210
Type: Neutral
Formula: C7H18N2
SMILES:   NCC(CC)(CC)CN
InChI:   InChI=1/C7H18N2/c1-3-7(4-2,5-8)6-9/h3-6,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.60901  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334718  Sterimol/B1: 2.99765  Sterimol/B2: 2.99794  Sterimol/B3: 3.82202
  Sterimol/B4: 5.13554  Sterimol/L: 9.50847 
 
 Surface and Volume Properties
  Accessible surface: 324.846  Positive charged surface: 257.467  Negative charged surface: 67.3789  Volume: 157.125
  Hydrophobic surface: 183.779  Hydrophilic surface: 141.067
 
 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


MMs03465211
PUBCHEM-ZINC05964832