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NCID-ZINC05742341

 MMsINC code: MMs02493409
Type: Neutral
Formula: C25H25F3N4O5
SMILES:   FC(F)(F)c1cc2ncc(nc2cc1)Nc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)
=O
InChI:   InChI=1/C25H25F3N4O5/c1-3-36-22(33)12-11-19(24(35)37-4-2)32-23(34)15-5-8-17(9-6-15)30-21-14-29-20-13-16(25(26,27)28)7-10-18(20)31-21/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,30,31)(H,32,34)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.492 g/mol  logS: -5.37279  SlogP: 4.7085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426224  Sterimol/B1: 2.47739  Sterimol/B2: 2.91583  Sterimol/B3: 4.81503
  Sterimol/B4: 12.5206  Sterimol/L: 20.9014 
 
 Surface and Volume Properties
  Accessible surface: 847.71  Positive charged surface: 496.156  Negative charged surface: 351.553  Volume: 453
  Hydrophobic surface: 540.711  Hydrophilic surface: 306.999
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.