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ENAMINE-ZINC03335659

 MMsINC code: MMs01379604
Type: Neutral
Formula: C27H21F3N5O3+
SMILES:   FC(F)(F)c1[nH+]c2c(n1CC(OCC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc
1)=O)cccc2
InChI:   InChI=1/C27H20F3N5O3/c28-27(29,30)26-31-20-13-7-8-14-22(20)34(26)16-25(37)38-17-24(36)32-23-15-21(18-9-3-1-4-10-18)33-35(23)19-11-5-2-6-12-19/h1-15H,16-17H2,(H,32,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.491 g/mol  logS: -7.82752  SlogP: 5.0867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525726  Sterimol/B1: 3.21412  Sterimol/B2: 3.94121  Sterimol/B3: 4.51625
  Sterimol/B4: 10.0581  Sterimol/L: 21.3526 
 
 Surface and Volume Properties
  Accessible surface: 816.923  Positive charged surface: 400.856  Negative charged surface: 416.067  Volume: 460.625
  Hydrophobic surface: 595.499  Hydrophilic surface: 221.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01379605
ENAMINE-ZINC03335659