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PUBCHEM-ZINC02000481

 MMsINC code: MMs02842788
Type: Neutral
Formula: C13H29N
SMILES:   N(C(CCC)CCC)(CCC)CCC
InChI:   InChI=1/C13H29N/c1-5-9-13(10-6-2)14(11-7-3)12-8-4/h13H,5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.382 g/mol  logS: -2.63479  SlogP: 4.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.678667  Sterimol/B1: 4.8194  Sterimol/B2: 4.83657  Sterimol/B3: 5.22171
  Sterimol/B4: 5.77017  Sterimol/L: 11.6947 
 
 Surface and Volume Properties
  Accessible surface: 483.771  Positive charged surface: 370.824  Negative charged surface: 112.947  Volume: 252.75
  Hydrophobic surface: 391.053  Hydrophilic surface: 92.718
 
 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


MMs02842789
PUBCHEM-ZINC02000481