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NCID-ZINC01730868

 MMsINC code: MMs02353732
Type: Tautomer
Formula: C14H31N
SMILES:   N(CCC(CCCC)(CCCC)C)(C)C
InChI:   InChI=1/C14H31N/c1-6-8-10-14(3,11-9-7-2)12-13-15(4)5/h6-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.409 g/mol  logS: -4.65439  SlogP: 4.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131331  Sterimol/B1: 3.08742  Sterimol/B2: 3.3241  Sterimol/B3: 3.92568
  Sterimol/B4: 6.9265  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 501.459  Positive charged surface: 413.71  Negative charged surface: 87.7487  Volume: 269.75
  Hydrophobic surface: 435.948  Hydrophilic surface: 65.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02353731
NCID-ZINC01730868