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PUBCHEM-ZINC05427657

 MMsINC code: MMs03267420
Type: Neutral
Formula: C12H19N
SMILES:   N(CCC#CC#CCC)(CC)CC
InChI:   InChI=1/C12H19N/c1-4-7-8-9-10-11-12-13(5-2)6-3/h4-6,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.71728  SlogP: 2.13512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336389  Sterimol/B1: 2.88287  Sterimol/B2: 3.33304  Sterimol/B3: 3.80016
  Sterimol/B4: 4.9874  Sterimol/L: 16.1181 
 
 Surface and Volume Properties
  Accessible surface: 484.577  Positive charged surface: 328.755  Negative charged surface: 103.454  Volume: 219.75
  Hydrophobic surface: 381.123  Hydrophilic surface: 103.454
 
 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


MMs03267421
PUBCHEM-ZINC05427657