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NCID-ZINC01629842

 MMsINC code: MMs02275225
Type: Neutral
Formula: C25H23F3N4O3
SMILES:   FC(F)(F)c1cc(N)c2nc(NCc3cc(OC)c(OC)c(OC)c3)c(nc2c1)-c1ccccc1
InChI:   InChI=1/C25H23F3N4O3/c1-33-19-9-14(10-20(34-2)23(19)35-3)13-30-24-21(15-7-5-4-6-8-15)31-18-12-16(25(26,27)28)11-17(29)22(18)32-24/h4-12H,13,29H2,1-3H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.478 g/mol  logS: -5.88345  SlogP: 6.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147057  Sterimol/B1: 2.3726  Sterimol/B2: 4.6033  Sterimol/B3: 8.40764
  Sterimol/B4: 9.41002  Sterimol/L: 19.321 
 
 Surface and Volume Properties
  Accessible surface: 765.13  Positive charged surface: 497.553  Negative charged surface: 263.78  Volume: 428.75
  Hydrophobic surface: 545.715  Hydrophilic surface: 219.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.