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PUBCHEM-ZINC06614808

 MMsINC code: MMs03819975
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C19H21FN2O2/c1-13-5-3-9-21-17(13)18(14-6-2-8-16(20)11-14)22-10-4-7-15(12-22)19(23)24/h2-3,5-6,8-9,11,15,18H,4,7,10,12H2,1H3,(H,23,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -2.67916  SlogP: 3.51062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246033  Sterimol/B1: 2.02744  Sterimol/B2: 4.3708  Sterimol/B3: 6.68564
  Sterimol/B4: 7.45649  Sterimol/L: 13.7991 
 
 Surface and Volume Properties
  Accessible surface: 558.924  Positive charged surface: 351.962  Negative charged surface: 206.963  Volume: 315.5
  Hydrophobic surface: 467.572  Hydrophilic surface: 91.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.