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PUBCHEM-ZINC03627635

 MMsINC code: MMs03026328
Type: Neutral
Formula: C7H17N
SMILES:   NC(C(C)(C)C)(C)C
InChI:   InChI=1/C7H17N/c1-6(2,3)7(4,5)8/h8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -0.86884  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.652416  Sterimol/B1: 2.5311  Sterimol/B2: 2.61213  Sterimol/B3: 4.5067
  Sterimol/B4: 4.65771  Sterimol/L: 7.91739 
 
 Surface and Volume Properties
  Accessible surface: 306.511  Positive charged surface: 211.524  Negative charged surface: 94.9863  Volume: 145.625
  Hydrophobic surface: 176.844  Hydrophilic surface: 129.667
 
 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


MMs03026329
PUBCHEM-ZINC03627635