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IBS-ZINC05206030

 MMsINC code: MMs01929854
Type: Neutral
Formula: C21H24F3N5O
SMILES:   FC(F)(F)c1nn2c(N=C(C=C2NCCCN2CCOCC2)C)c1-c1ccccc1
InChI:   InChI=1/C21H24F3N5O/c1-15-14-17(25-8-5-9-28-10-12-30-13-11-28)29-20(26-15)18(16-6-3-2-4-7-16)19(27-29)21(22,23)24/h2-4,6-7,14,25H,5,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.451 g/mol  logS: -5.05929  SlogP: 4.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287729  Sterimol/B1: 2.00771  Sterimol/B2: 2.82078  Sterimol/B3: 3.83863
  Sterimol/B4: 9.4243  Sterimol/L: 21.044 
 
 Surface and Volume Properties
  Accessible surface: 702.856  Positive charged surface: 460.104  Negative charged surface: 242.752  Volume: 379.75
  Hydrophobic surface: 554.181  Hydrophilic surface: 148.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01929855
IBS-ZINC05206030