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PUBCHEM-ZINC06352153

 MMsINC code: MMs03681772
Type: Tautomer
Formula: C26H23FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1cc(OCCC)ccc
1
InChI:   InChI=1/C26H23FN2O4/c1-2-14-33-21-5-3-4-19(15-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)16-17-10-12-28-13-11-17/h3-13,15,23,30H,2,14,16H2,1H3/b24-22+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.478 g/mol  logS: -5.2467  SlogP: 4.9933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991032  Sterimol/B1: 2.36986  Sterimol/B2: 3.80791  Sterimol/B3: 3.99405
  Sterimol/B4: 10.4692  Sterimol/L: 17.3031 
 
 Surface and Volume Properties
  Accessible surface: 690.963  Positive charged surface: 448.292  Negative charged surface: 242.672  Volume: 415.375
  Hydrophobic surface: 547.617  Hydrophilic surface: 143.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03681769
PUBCHEM-ZINC06352153