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PUBCHEM-ZINC05766234

 MMsINC code: MMs03379488
Type: Neutral
Formula: C12H17N
SMILES:   N#C\C=C\C=1C(CCCC=1C)(C)C
InChI:   InChI=1/C12H17N/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7H,4,6,8H2,1-3H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -3.92  SlogP: 3.59278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245576  Sterimol/B1: 2.46682  Sterimol/B2: 3.20372  Sterimol/B3: 3.89595
  Sterimol/B4: 6.30773  Sterimol/L: 11.4982 
 
 Surface and Volume Properties
  Accessible surface: 393.046  Positive charged surface: 260.594  Negative charged surface: 132.452  Volume: 201
  Hydrophobic surface: 275.322  Hydrophilic surface: 117.724
 
 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.