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PUBCHEM-ZINC06352158

 MMsINC code: MMs03681775
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.169 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: 0.155486  Sterimol/B1: 4.01867  Sterimol/B2: 5.35328  Sterimol/B3: 7.4609
  Sterimol/B4: 7.93707  Sterimol/L: 15.9715 
 
 Surface and Volume Properties
  Accessible surface: 722.065  Positive charged surface: 457.788  Negative charged surface: 264.276  Volume: 419.5
  Hydrophobic surface: 583.387  Hydrophilic surface: 138.678
 
 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:


MMs03681773
PUBCHEM-ZINC06352158