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PUBCHEM-ZINC02169383

 MMsINC code: MMs02879673
Type: Neutral
Formula: C7H17N
SMILES:   N(CCCCC)(C)C
InChI:   InChI=1/C7H17N/c1-4-5-6-7-8(2)3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.04785  SlogP: 1.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682157  Sterimol/B1: 2.57508  Sterimol/B2: 3.14055  Sterimol/B3: 3.15272
  Sterimol/B4: 3.65483  Sterimol/L: 12.0972 
 
 Surface and Volume Properties
  Accessible surface: 351.479  Positive charged surface: 313.683  Negative charged surface: 37.7967  Volume: 149.875
  Hydrophobic surface: 325.476  Hydrophilic surface: 26.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02879674
PUBCHEM-ZINC02169383