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ASINEX-ZINC00647357

 MMsINC code: MMs00145132
Type: Neutral
Formula: C22H25F3N6O3
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)c(OC)cc1)C(=O)NCc1cnn(C)c1C
InChI:   InChI=1/C22H25F3N6O3/c1-12-14(10-27-30(12)2)9-26-21(32)15-11-28-31-19(22(23,24)25)8-16(29-20(15)31)13-5-6-17(33-3)18(7-13)34-4/h5-7,10-11,16,19,29H,8-9H2,1-4H3,(H,26,32)/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=160.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.475 g/mol  logS: -3.68238  SlogP: 4.76902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707775  Sterimol/B1: 3.33987  Sterimol/B2: 4.60549  Sterimol/B3: 5.22015
  Sterimol/B4: 7.99386  Sterimol/L: 20.3612 
 
 Surface and Volume Properties
  Accessible surface: 736.129  Positive charged surface: 514.928  Negative charged surface: 221.201  Volume: 418
  Hydrophobic surface: 528.127  Hydrophilic surface: 208.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.