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ASINEX-ZINC01335820

 MMsINC code: MMs00238562
Type: Neutral
Formula: C21H20FN3O5
SMILES:   Fc1ccc(NC(=O)N(CC2=Cc3c(NC2=O)cc2OCCOc2c3)CCO)cc1
InChI:   InChI=1/C21H20FN3O5/c22-15-1-3-16(4-2-15)23-21(28)25(5-6-26)12-14-9-13-10-18-19(30-8-7-29-18)11-17(13)24-20(14)27/h1-4,9-11,26H,5-8,12H2,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.405 g/mol  logS: -4.29848  SlogP: 2.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747812  Sterimol/B1: 3.24366  Sterimol/B2: 4.04005  Sterimol/B3: 4.78652
  Sterimol/B4: 7.31548  Sterimol/L: 18.602 
 
 Surface and Volume Properties
  Accessible surface: 651.034  Positive charged surface: 444.254  Negative charged surface: 206.78  Volume: 362.375
  Hydrophobic surface: 511.786  Hydrophilic surface: 139.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.