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PUBCHEM-ZINC06147325

 MMsINC code: MMs03563642
Type: Neutral
Formula: C33H19F3N4O3
SMILES:   FC(F)(F)c1cc(N2C(=O)c3c4c(cccc4c(cc3)C(=O)Nc3ccc(cc3)-c3[nH]
c4c(n3)cccc4)C2=O)ccc1
InChI:   InChI=1/C33H19F3N4O3/c34-33(35,36)19-5-3-6-21(17-19)40-31(42)24-8-4-7-22-23(15-16-25(28(22)24)32(40)43)30(41)37-20-13-11-18(12-14-20)29-38-26-9-1-2-10-27(26)39-29/h1-17H,(H,37,41)(H,38,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.534 g/mol  logS: -11.7684  SlogP: 7.7663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206401  Sterimol/B1: 3.81023  Sterimol/B2: 4.29441  Sterimol/B3: 4.65348
  Sterimol/B4: 5.45011  Sterimol/L: 27.0572 
 
 Surface and Volume Properties
  Accessible surface: 858.831  Positive charged surface: 393.055  Negative charged surface: 453.571  Volume: 497.25
  Hydrophobic surface: 630.743  Hydrophilic surface: 228.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.