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PUBCHEM-ZINC03700542

 MMsINC code: MMs03048350
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8203 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: 0.163297  Sterimol/B1: 2.62518  Sterimol/B2: 3.47825  Sterimol/B3: 3.48592
  Sterimol/B4: 5.39038  Sterimol/L: 12.7472 
 
 Surface and Volume Properties
  Accessible surface: 411.325  Positive charged surface: 279.487  Negative charged surface: 131.838  Volume: 208.875
  Hydrophobic surface: 394.133  Hydrophilic surface: 17.192
 
 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.