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NCID-ZINC01730893

 MMsINC code: MMs02353766
Type: Tautomer
Formula: C12H27N
SMILES:   NCCC(CCC)(CCC)CCC
InChI:   InChI=1/C12H27N/c1-4-7-12(8-5-2,9-6-3)10-11-13/h4-11,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -4.44786  SlogP: 3.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237464  Sterimol/B1: 2.22882  Sterimol/B2: 3.91205  Sterimol/B3: 5.01095
  Sterimol/B4: 6.78513  Sterimol/L: 12.0855 
 
 Surface and Volume Properties
  Accessible surface: 443.594  Positive charged surface: 331.991  Negative charged surface: 111.604  Volume: 233.625
  Hydrophobic surface: 305.689  Hydrophilic surface: 137.905
 
 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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Parent related molecule:


MMs02353765
NCID-ZINC01730893