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NCID-ZINC04782889

 MMsINC code: MMs02405350
Type: Tautomer
Formula: C13H27N
SMILES:   N(C)C1CCCCCCCCCCC1
InChI:   InChI=1/C13H27N/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13-14H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.366 g/mol  logS: -3.91994  SlogP: 3.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318037  Sterimol/B1: 2.50351  Sterimol/B2: 4.92834  Sterimol/B3: 5.10689
  Sterimol/B4: 5.20454  Sterimol/L: 10.4317 
 
 Surface and Volume Properties
  Accessible surface: 414.41  Positive charged surface: 340.514  Negative charged surface: 73.8952  Volume: 235.5
  Hydrophobic surface: 414.41  Hydrophilic surface: 0
 
 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:


MMs02405349
NCID-ZINC04782889