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ASINEX-ZINC01336155

 MMsINC code: MMs00238606
Type: Ionized
Formula: C25H28F3N6O+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+](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/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.534 g/mol  logS: -4.94543  SlogP: 5.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160165  Sterimol/B1: 3.77512  Sterimol/B2: 4.04132  Sterimol/B3: 5.34236
  Sterimol/B4: 9.30135  Sterimol/L: 16.2723 
 
 Surface and Volume Properties
  Accessible surface: 712.906  Positive charged surface: 394.501  Negative charged surface: 285.42  Volume: 451.75
  Hydrophobic surface: 523.363  Hydrophilic surface: 189.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00238605
ASINEX-ZINC01336155