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PUBCHEM-ZINC04564622

 MMsINC code: MMs03134705
Type: Neutral
Formula: C19H19FN2O3
SMILES:   Fc1cc(NC(=O)CCN2C(=O)C3C(C4CC3C=C4)C2=O)ccc1C
InChI:   InChI=1/C19H19FN2O3/c1-10-2-5-13(9-14(10)20)21-15(23)6-7-22-18(24)16-11-3-4-12(8-11)17(16)19(22)25/h2-5,9,11-12,16-17H,6-8H2,1H3,(H,21,23)/t11-,12+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.37 g/mol  logS: -2.87171  SlogP: 2.26982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336844  Sterimol/B1: 3.44401  Sterimol/B2: 3.74839  Sterimol/B3: 3.93141
  Sterimol/B4: 4.4302  Sterimol/L: 18.8705 
 
 Surface and Volume Properties
  Accessible surface: 593.164  Positive charged surface: 361.199  Negative charged surface: 231.965  Volume: 312.25
  Hydrophobic surface: 444.902  Hydrophilic surface: 148.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.