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PUBCHEM-ZINC05650449

 MMsINC code: MMs03336731
Type: Neutral
Formula: C12H17N
SMILES:   N(CC)C1CCCc2c1cccc2
InChI:   InChI=1/C12H17N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,12-13H,2,5,7,9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.35345  SlogP: 2.76897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732586  Sterimol/B1: 2.50032  Sterimol/B2: 3.40043  Sterimol/B3: 4.45651
  Sterimol/B4: 5.61366  Sterimol/L: 12.0095 
 
 Surface and Volume Properties
  Accessible surface: 399.012  Positive charged surface: 279.659  Negative charged surface: 119.353  Volume: 197.5
  Hydrophobic surface: 366.858  Hydrophilic surface: 32.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03336732
PUBCHEM-ZINC05650449