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PUBCHEM-ZINC03700543

 MMsINC code: MMs03048351
Type: Neutral
Formula: C13H16FN
SMILES:   Fc1cc2CC(Nc2cc1)C1CCCC1
InChI:   InChI=1/C13H16FN/c14-11-5-6-12-10(7-11)8-13(15-12)9-3-1-2-4-9/h5-7,9,13,15H,1-4,8H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.276 g/mol  logS: -3.31934  SlogP: 3.35247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064737  Sterimol/B1: 2.77386  Sterimol/B2: 3.19011  Sterimol/B3: 3.66001
  Sterimol/B4: 4.69929  Sterimol/L: 12.9902 
 
 Surface and Volume Properties
  Accessible surface: 420.509  Positive charged surface: 287.481  Negative charged surface: 133.028  Volume: 208.5
  Hydrophobic surface: 402.08  Hydrophilic surface: 18.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.