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PUBCHEM-ZINC01841133

 MMsINC code: MMs02821617
Type: Neutral
Formula: C7H17N
SMILES:   NC(CCCC)(C)C
InChI:   InChI=1/C7H17N/c1-4-5-6-7(2,3)8/h4-6,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.43571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.49574  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191643  Sterimol/B1: 3.07962  Sterimol/B2: 3.19518  Sterimol/B3: 3.41176
  Sterimol/B4: 3.48189  Sterimol/L: 10.7097 
 
 Surface and Volume Properties
  Accessible surface: 332.931  Positive charged surface: 252.108  Negative charged surface: 80.8231  Volume: 147.375
  Hydrophobic surface: 222.343  Hydrophilic surface: 110.588
 
 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


MMs02821618
PUBCHEM-ZINC01841133