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PUBCHEM-ZINC01441561

 MMsINC code: MMs02805971
Type: Neutral
Formula: C20H20FN3O2
SMILES:   Fc1ccccc1CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20FN3O2/c1-13(25)24-19(10-15-12-22-18-9-5-3-7-16(15)18)20(26)23-11-14-6-2-4-8-17(14)21/h2-9,12,19,22H,10-11H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.397 g/mol  logS: -4.12519  SlogP: 2.93697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554511  Sterimol/B1: 2.43321  Sterimol/B2: 3.36371  Sterimol/B3: 4.10444
  Sterimol/B4: 8.45325  Sterimol/L: 17.7539 
 
 Surface and Volume Properties
  Accessible surface: 599.214  Positive charged surface: 347.308  Negative charged surface: 248.986  Volume: 333.125
  Hydrophobic surface: 482.521  Hydrophilic surface: 116.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.