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ASINEX-ZINC01336155

 MMsINC code: MMs00238605
Type: Neutral
Formula: C25H27F3N6O
SMILES:   FC(F)(F)c1ccc(cc1)C(N(Cc1cccnc1)Cc1occc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C25H27F3N6O/c1-4-24(2,3)34-23(30-31-32-34)22(19-9-11-20(12-10-19)25(26,27)28)33(17-21-8-6-14-35-21)16-18-7-5-13-29-15-18/h5-15,22H,4,16-17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.526 g/mol  logS: -4.96982  SlogP: 6.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19249  Sterimol/B1: 2.89748  Sterimol/B2: 3.63305  Sterimol/B3: 5.31161
  Sterimol/B4: 11.0874  Sterimol/L: 14.9359 
 
 Surface and Volume Properties
  Accessible surface: 661.788  Positive charged surface: 344.492  Negative charged surface: 285.476  Volume: 433.5
  Hydrophobic surface: 478.314  Hydrophilic surface: 183.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00238606
ASINEX-ZINC01336155