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ANALYTICONDISCOVERY-ZINC05440134

 MMsINC code: MMs00038370
Type: Neutral
Formula: C24H23FN4O4
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(OC)cc3)C2OC1
InChI:   InChI=1/C24H23FN4O4/c1-31-17-7-5-14(6-8-17)23(30)27-19-12-32-22-20(13-33-21(19)22)29-24-26-10-9-18(28-24)15-3-2-4-16(25)11-15/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.47 g/mol  logS: -5.94991  SlogP: 2.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166601  Sterimol/B1: 2.46219  Sterimol/B2: 3.42761  Sterimol/B3: 3.91249
  Sterimol/B4: 8.33156  Sterimol/L: 23.1761 
 
 Surface and Volume Properties
  Accessible surface: 747.214  Positive charged surface: 492.28  Negative charged surface: 249.66  Volume: 408.625
  Hydrophobic surface: 629.857  Hydrophilic surface: 117.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.