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PUBCHEM-ZINC02387474

 MMsINC code: MMs02886711
Type: Neutral
Formula: C13H19N
SMILES:   N#CCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H19N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-2,4-9H2/t10-,11+,12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -5.02312  SlogP: 3.50658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320399  Sterimol/B1: 2.37714  Sterimol/B2: 3.28977  Sterimol/B3: 4.48186
  Sterimol/B4: 4.87454  Sterimol/L: 11.9961 
 
 Surface and Volume Properties
  Accessible surface: 386.83  Positive charged surface: 293.094  Negative charged surface: 93.7366  Volume: 204.5
  Hydrophobic surface: 305.228  Hydrophilic surface: 81.602
 
 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: no related molecules available.