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NCID-ZINC01730874

 MMsINC code: MMs02353744
Type: Tautomer
Formula: C12H27N
SMILES:   NCCC(CCCC)(CCC)CC
InChI:   InChI=1/C12H27N/c1-4-7-9-12(6-3,8-5-2)10-11-13/h4-11,13H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5512 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: 0.146322  Sterimol/B1: 3.0498  Sterimol/B2: 3.30533  Sterimol/B3: 4.7809
  Sterimol/B4: 5.84832  Sterimol/L: 13.4788 
 
 Surface and Volume Properties
  Accessible surface: 445.309  Positive charged surface: 336.53  Negative charged surface: 108.778  Volume: 232
  Hydrophobic surface: 312.81  Hydrophilic surface: 132.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02353743
NCID-ZINC01730874