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PUBCHEM-ZINC02953200

 MMsINC code: MMs02965949
Type: Neutral
Formula: C24H18FN3O5
SMILES:   Fc1ccccc1NC(=O)C/1=Cc2c(O\C\1=N\c1cc3OCOc3cc1)c(ncc2CO)C
InChI:   InChI=1/C24H18FN3O5/c1-13-22-16(14(11-29)10-26-13)9-17(23(30)28-19-5-3-2-4-18(19)25)24(33-22)27-15-6-7-20-21(8-15)32-12-31-20/h2-10,29H,11-12H2,1H3,(H,28,30)/b27-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.422 g/mol  logS: -5.772  SlogP: 4.16122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758833  Sterimol/B1: 2.75751  Sterimol/B2: 4.55951  Sterimol/B3: 7.64748
  Sterimol/B4: 8.56257  Sterimol/L: 15.9668 
 
 Surface and Volume Properties
  Accessible surface: 684.377  Positive charged surface: 439.665  Negative charged surface: 244.713  Volume: 392.25
  Hydrophobic surface: 526.813  Hydrophilic surface: 157.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.