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PUBCHEM-ZINC02036618

 MMsINC code: MMs02861365
Type: Neutral
Formula: C14H31N
SMILES:   N(CCC(CCCCCC)(CC)C)(C)C
InChI:   InChI=1/C14H31N/c1-6-8-9-10-11-14(3,7-2)12-13-15(4)5/h6-13H2,1-5H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9288 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: 0.0676407  Sterimol/B1: 3.21735  Sterimol/B2: 3.39653  Sterimol/B3: 3.46247
  Sterimol/B4: 5.058  Sterimol/L: 17.1266 
 
 Surface and Volume Properties
  Accessible surface: 512.997  Positive charged surface: 426.35  Negative charged surface: 86.6471  Volume: 268.375
  Hydrophobic surface: 452.484  Hydrophilic surface: 60.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02861366
PUBCHEM-ZINC02036618