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ALFAAESAR-ZINC01069849

 MMsINC code: MMs00021178
Type: Neutral
Formula: C12H17N
SMILES:   N#CCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2/t9-,10+,11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -4.5079  SlogP: 3.11648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493596  Sterimol/B1: 2.37606  Sterimol/B2: 3.2418  Sterimol/B3: 4.5067
  Sterimol/B4: 4.87361  Sterimol/L: 10.0415 
 
 Surface and Volume Properties
  Accessible surface: 359.037  Positive charged surface: 271.832  Negative charged surface: 87.2051  Volume: 187.625
  Hydrophobic surface: 291.832  Hydrophilic surface: 67.205
 
 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.