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PUBCHEM-ZINC02019141

 MMsINC code: MMs02854796
Type: Neutral
Formula: C12H23N
SMILES:   N(C(CCCCCC)C)(CC#C)C
InChI:   InChI=1/C12H23N/c1-5-7-8-9-10-12(3)13(4)11-6-2/h2,12H,5,7-11H2,1,3-4H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -3.32415  SlogP: 2.91031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928202  Sterimol/B1: 3.40882  Sterimol/B2: 3.49779  Sterimol/B3: 5.12988
  Sterimol/B4: 5.29006  Sterimol/L: 13.6076 
 
 Surface and Volume Properties
  Accessible surface: 465.704  Positive charged surface: 335.91  Negative charged surface: 129.794  Volume: 228.875
  Hydrophobic surface: 405.464  Hydrophilic surface: 60.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02854797
PUBCHEM-ZINC02019141