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ENAMINE-ZINC03347204

 MMsINC code: MMs01387131
Type: Neutral
Formula: C20H18FN3O4
SMILES:   Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)N)=O
InChI:   InChI=1/C20H18FN3O4/c21-14-7-5-12(6-8-14)19(26)24-17(20(27)28-11-18(22)25)9-13-10-23-16-4-2-1-3-15(13)16/h1-8,10,17,23H,9,11H2,(H2,22,25)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.379 g/mol  logS: -4.63199  SlogP: 1.67657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133674  Sterimol/B1: 2.80033  Sterimol/B2: 3.33126  Sterimol/B3: 5.25308
  Sterimol/B4: 9.95285  Sterimol/L: 16.5928 
 
 Surface and Volume Properties
  Accessible surface: 641.671  Positive charged surface: 350.795  Negative charged surface: 286.983  Volume: 344.5
  Hydrophobic surface: 435.519  Hydrophilic surface: 206.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.