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NANOSIN-ZINC01504039

 MMsINC code: MMs02194473
Type: Neutral
Formula: C7H16N+
SMILES:   [N+]1(CCCCC1)(C)C
InChI:   InChI=1/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -0.1122  SlogP: 1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416821  Sterimol/B1: 1.969  Sterimol/B2: 3.62217  Sterimol/B3: 3.6251
  Sterimol/B4: 4.58318  Sterimol/L: 8.72405 
 
 Surface and Volume Properties
  Accessible surface: 301.257  Positive charged surface: 274.946  Negative charged surface: 26.311  Volume: 136.75
  Hydrophobic surface: 258.63  Hydrophilic surface: 42.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.