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ASINEX-ZINC00884337

 MMsINC code: MMs00207365
Type: Neutral
Formula: C22H21F3N4O3
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)ccc1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H21F3N4O3/c1-31-15-8-6-14(7-9-15)27-21(30)17-12-26-29-19(22(23,24)25)11-18(28-20(17)29)13-4-3-5-16(10-13)32-2/h3-10,12,18-19,28H,11H2,1-2H3,(H,27,30)/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.429 g/mol  logS: -5.0949  SlogP: 5.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123496  Sterimol/B1: 2.63637  Sterimol/B2: 5.75961  Sterimol/B3: 6.24305
  Sterimol/B4: 6.39376  Sterimol/L: 17.7158 
 
 Surface and Volume Properties
  Accessible surface: 676.99  Positive charged surface: 418.9  Negative charged surface: 258.09  Volume: 385.625
  Hydrophobic surface: 504.781  Hydrophilic surface: 172.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.