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PUBCHEM-ZINC06136517

 MMsINC code: MMs03556978
Type: Tautomer
Formula: C25H21FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C25H21FN2O5/c1-32-18-9-10-20(33-2)19(12-18)22-21(23(29)16-5-7-17(26)8-6-16)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h3-13,21-22H,14H2,1-2H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.45 g/mol  logS: -4.66644  SlogP: 3.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233586  Sterimol/B1: 2.44008  Sterimol/B2: 4.91988  Sterimol/B3: 5.59692
  Sterimol/B4: 10.6233  Sterimol/L: 15.8396 
 
 Surface and Volume Properties
  Accessible surface: 647.784  Positive charged surface: 415.242  Negative charged surface: 232.542  Volume: 405.375
  Hydrophobic surface: 523.292  Hydrophilic surface: 124.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03556977
PUBCHEM-ZINC06136517