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PUBCHEM-ZINC02563293

 MMsINC code: MMs02901593
Type: Neutral
Formula: C6H15N
SMILES:   NC(CC)(CC)C
InChI:   InChI=1/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -0.66707  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276273  Sterimol/B1: 3.10189  Sterimol/B2: 3.21932  Sterimol/B3: 3.45349
  Sterimol/B4: 3.54025  Sterimol/L: 9.74073 
 
 Surface and Volume Properties
  Accessible surface: 293.713  Positive charged surface: 216.929  Negative charged surface: 76.7839  Volume: 128
  Hydrophobic surface: 195.332  Hydrophilic surface: 98.381
 
 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


MMs02901594
PUBCHEM-ZINC02563293