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PUBCHEM-ZINC06027324

 MMsINC code: MMs03502267
Type: Neutral
Formula: C20H23FN2O3
SMILES:   Fc1cc(ccc1OC)C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C20H23FN2O3/c1-26-19-9-8-14(12-16(19)21)18(13-15-6-2-4-10-22-15)23-11-5-3-7-17(23)20(24)25/h2,4,6,8-10,12,17-18H,3,5,7,11,13H2,1H3,(H,24,25)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.413 g/mol  logS: -3.07583  SlogP: 3.54767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168669  Sterimol/B1: 4.08067  Sterimol/B2: 4.30792  Sterimol/B3: 4.80902
  Sterimol/B4: 7.18542  Sterimol/L: 16.2219 
 
 Surface and Volume Properties
  Accessible surface: 571.705  Positive charged surface: 394.487  Negative charged surface: 177.218  Volume: 336.625
  Hydrophobic surface: 498.02  Hydrophilic surface: 73.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.