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PUBCHEM-ZINC05511739

 MMsINC code: MMs03292361
Type: Neutral
Formula: C9H21N
SMILES:   N(CCCCCC)CCC
InChI:   InChI=1/C9H21N/c1-3-5-6-7-9-10-8-4-2/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.53002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.274 g/mol  logS: -1.9611  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032107  Sterimol/B1: 2.50248  Sterimol/B2: 2.51855  Sterimol/B3: 2.54146
  Sterimol/B4: 3.04639  Sterimol/L: 15.8783 
 
 Surface and Volume Properties
  Accessible surface: 421.653  Positive charged surface: 345.774  Negative charged surface: 75.8781  Volume: 184.875
  Hydrophobic surface: 356.27  Hydrophilic surface: 65.383
 
 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


MMs03292362
PUBCHEM-ZINC05511739