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PUBCHEM-ZINC02000483

 MMsINC code: MMs02842792
Type: Neutral
Formula: C11H25N
SMILES:   N(C(CCC)CCC)(CC)CC
InChI:   InChI=1/C11H25N/c1-5-9-11(10-6-2)12(7-3)8-4/h11H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.328 g/mol  logS: -2.23125  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35756  Sterimol/B1: 3.15006  Sterimol/B2: 4.2035  Sterimol/B3: 4.65289
  Sterimol/B4: 5.67082  Sterimol/L: 12.1981 
 
 Surface and Volume Properties
  Accessible surface: 426.152  Positive charged surface: 325.084  Negative charged surface: 101.069  Volume: 216.625
  Hydrophobic surface: 337.193  Hydrophilic surface: 88.959
 
 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


MMs02842793
PUBCHEM-ZINC02000483