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NCID-ZINC05597223

 MMsINC code: MMs02478819
Type: Neutral
Formula: C31H27F3N4O5
SMILES:   FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)N3CCC(CC3C(OC)=O)C(OC)=O)c(n
c2cc1)-c1ccccc1
InChI:   InChI=1/C31H27F3N4O5/c1-42-29(40)20-14-15-38(25(16-20)30(41)43-2)28(39)19-8-11-22(12-9-19)35-27-26(18-6-4-3-5-7-18)36-23-13-10-21(31(32,33)34)17-24(23)37-27/h3-13,17,20,25H,14-16H2,1-2H3,(H,35,37)/t20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.574 g/mol  logS: -7.23273  SlogP: 5.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504421  Sterimol/B1: 2.46139  Sterimol/B2: 4.95783  Sterimol/B3: 5.95386
  Sterimol/B4: 10.1595  Sterimol/L: 19.9002 
 
 Surface and Volume Properties
  Accessible surface: 888.596  Positive charged surface: 535.031  Negative charged surface: 350.24  Volume: 519.125
  Hydrophobic surface: 666.589  Hydrophilic surface: 222.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.