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PUBCHEM-ZINC00700289

 MMsINC code: MMs02730738
Type: Neutral
Formula: C20H22F3N5O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)CCNC(=O)c2ncc(nc2)C)ccc1
InChI:   InChI=1/C20H22F3N5O2/c1-14-12-26-17(13-25-14)19(30)24-6-5-18(29)28-9-7-27(8-10-28)16-4-2-3-15(11-16)20(21,22)23/h2-4,11-13H,5-10H2,1H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.423 g/mol  logS: -2.35668  SlogP: 2.58402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277024  Sterimol/B1: 3.24881  Sterimol/B2: 3.53484  Sterimol/B3: 4.03895
  Sterimol/B4: 7.30837  Sterimol/L: 21.211 
 
 Surface and Volume Properties
  Accessible surface: 685.196  Positive charged surface: 436.643  Negative charged surface: 248.552  Volume: 369.5
  Hydrophobic surface: 463.535  Hydrophilic surface: 221.661
 
 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: no related molecules available.