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PUBCHEM-ZINC06614048

 MMsINC code: MMs03819161
Type: Neutral
Formula: C20H23FN2O3
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2ncc(cc2)C)c(OC)cc1
InChI:   InChI=1/C20H23FN2O3/c1-13-6-8-16(22-12-13)19(15-11-14(21)7-9-18(15)26-2)23-10-4-3-5-17(23)20(24)25/h6-9,11-12,17,19H,3-5,10H2,1-2H3,(H,24,25)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.413 g/mol  logS: -3.17483  SlogP: 3.66172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265254  Sterimol/B1: 3.93151  Sterimol/B2: 4.62313  Sterimol/B3: 5.67066
  Sterimol/B4: 6.1833  Sterimol/L: 13.6022 
 
 Surface and Volume Properties
  Accessible surface: 579.683  Positive charged surface: 405.002  Negative charged surface: 174.681  Volume: 338.75
  Hydrophobic surface: 512  Hydrophilic surface: 67.683
 
 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.