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PUBCHEM-ZINC02039907

 MMsINC code: MMs02862628
Type: Neutral
Formula: C12H27N
SMILES:   N(CC(C)C)(CC(C)C)CC(C)C
InChI:   InChI=1/C12H27N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -1.68068  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346849  Sterimol/B1: 2.09604  Sterimol/B2: 4.02383  Sterimol/B3: 4.8356
  Sterimol/B4: 6.72499  Sterimol/L: 11.0202 
 
 Surface and Volume Properties
  Accessible surface: 437.308  Positive charged surface: 330.436  Negative charged surface: 106.871  Volume: 237.5
  Hydrophobic surface: 331.287  Hydrophilic surface: 106.021
 
 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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Ions/Tautomers related molecules


MMs02862629
PUBCHEM-ZINC02039907