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PUBCHEM-ZINC02047252

 MMsINC code: MMs02865306
Type: Neutral
Formula: C7H17N
SMILES:   NC(CC)(CC)CC
InChI:   InChI=1/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -0.86884  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306178  Sterimol/B1: 2.99726  Sterimol/B2: 3.03377  Sterimol/B3: 3.41399
  Sterimol/B4: 4.79413  Sterimol/L: 9.72838 
 
 Surface and Volume Properties
  Accessible surface: 310.669  Positive charged surface: 225.501  Negative charged surface: 85.168  Volume: 145.5
  Hydrophobic surface: 210.716  Hydrophilic surface: 99.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02865307
PUBCHEM-ZINC02047252