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ENAMINE-ZINC03426765

 MMsINC code: MMs01435006
Type: Neutral
Formula: C22H18FN3O5
SMILES:   Fc1ccccc1Nc1ncccc1C(OCC(=O)NCc1cc2OCOc2cc1)=O
InChI:   InChI=1/C22H18FN3O5/c23-16-5-1-2-6-17(16)26-21-15(4-3-9-24-21)22(28)29-12-20(27)25-11-14-7-8-18-19(10-14)31-13-30-18/h1-10H,11-13H2,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.4 g/mol  logS: -4.6306  SlogP: 3.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242823  Sterimol/B1: 2.933  Sterimol/B2: 4.3334  Sterimol/B3: 4.65677
  Sterimol/B4: 7.30452  Sterimol/L: 21.8998 
 
 Surface and Volume Properties
  Accessible surface: 707.376  Positive charged surface: 451.766  Negative charged surface: 255.611  Volume: 372.375
  Hydrophobic surface: 546.691  Hydrophilic surface: 160.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.