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ANALYTICONDISCOVERY-ZINC05433806

 MMsINC code: MMs00037642
Type: Neutral
Formula: C24H21F3N4O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccccc3)C2OC1
InChI:   InChI=1/C24H21F3N4O3/c25-24(26,27)16-8-6-15(7-9-16)22(32)29-18-12-33-21-19(13-34-20(18)21)31-23-28-11-10-17(30-23)14-4-2-1-3-5-14/h1-11,18-21H,12-13H2,(H,29,32)(H,28,30,31)/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.451 g/mol  logS: -6.6611  SlogP: 3.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173939  Sterimol/B1: 2.8472  Sterimol/B2: 3.55601  Sterimol/B3: 3.76266
  Sterimol/B4: 7.88322  Sterimol/L: 23.4281 
 
 Surface and Volume Properties
  Accessible surface: 743.339  Positive charged surface: 415.334  Negative charged surface: 322.47  Volume: 408.625
  Hydrophobic surface: 533.999  Hydrophilic surface: 209.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.