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NCID-ZINC05596792

 MMsINC code: MMs02478686
Type: Neutral
Formula: C28H30F2N4O7
SMILES:   Fc1cc2nc(C(OCC)=O)c(nc2cc1F)Nc1ccc(cc1)CC(=O)NC(CCC(OCC)=O)C
(OCC)=O
InChI:   InChI=1/C28H30F2N4O7/c1-4-39-24(36)12-11-20(27(37)40-5-2)32-23(35)13-16-7-9-17(10-8-16)31-26-25(28(38)41-6-3)33-21-14-18(29)19(30)15-22(21)34-26/h7-10,14-15,20H,4-6,11-13H2,1-3H3,(H,31,34)(H,32,35)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.565 g/mol  logS: -5.82953  SlogP: 3.76197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111072  Sterimol/B1: 2.07513  Sterimol/B2: 4.57068  Sterimol/B3: 7.31161
  Sterimol/B4: 11.2316  Sterimol/L: 23.2365 
 
 Surface and Volume Properties
  Accessible surface: 962.202  Positive charged surface: 625.087  Negative charged surface: 337.115  Volume: 513.875
  Hydrophobic surface: 706.197  Hydrophilic surface: 256.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.