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NCID-ZINC05811586

 MMsINC code: MMs02500922
Type: Neutral
Formula: C32H29F3N4O5
SMILES:   FC(F)(F)c1cc2nc(\C=N\c3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c
(nc2cc1)-c1ccccc1
InChI:   InChI=1/C32H29F3N4O5/c1-3-43-28(40)17-16-25(31(42)44-4-2)39-30(41)21-10-13-23(14-11-21)36-19-27-29(20-8-6-5-7-9-20)38-24-15-12-22(32(33,34)35)18-26(24)37-27/h5-15,18-19,25H,3-4,16-17H2,1-2H3,(H,39,41)/b36-19+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.601 g/mol  logS: -7.91405  SlogP: 6.3825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253995  Sterimol/B1: 2.32711  Sterimol/B2: 3.14136  Sterimol/B3: 4.43616
  Sterimol/B4: 12.6586  Sterimol/L: 23.5305 
 
 Surface and Volume Properties
  Accessible surface: 990.454  Positive charged surface: 552.554  Negative charged surface: 435.122  Volume: 545.625
  Hydrophobic surface: 679.621  Hydrophilic surface: 310.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.