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PUBCHEM-ZINC05354167

 MMsINC code: MMs03246412
Type: Neutral
Formula: C13H27N
SMILES:   N1C(CCCC1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C13H27N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h10-11,14H,7-9H2,1-6H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.366 g/mol  logS: -1.97667  SlogP: 3.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196373  Sterimol/B1: 2.05578  Sterimol/B2: 3.07051  Sterimol/B3: 4.95444
  Sterimol/B4: 5.41486  Sterimol/L: 12.1153 
 
 Surface and Volume Properties
  Accessible surface: 431.449  Positive charged surface: 309.307  Negative charged surface: 122.142  Volume: 236.375
  Hydrophobic surface: 326.666  Hydrophilic surface: 104.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03246413
PUBCHEM-ZINC05354167