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ASINEX-ZINC01380364

 MMsINC code: MMs00252608
Type: Neutral
Formula: C24H24F3N7O2
SMILES:   FC(F)(F)c1cc2nc(n(c2cc1)C1CCN(CC1)Cc1nnnn1Cc1cc2OCOc2cc1)C
InChI:   InChI=1/C24H24F3N7O2/c1-15-28-19-11-17(24(25,26)27)3-4-20(19)34(15)18-6-8-32(9-7-18)13-23-29-30-31-33(23)12-16-2-5-21-22(10-16)36-14-35-21/h2-5,10-11,18H,6-9,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.497 g/mol  logS: -4.36501  SlogP: 4.90392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734406  Sterimol/B1: 3.02761  Sterimol/B2: 4.56558  Sterimol/B3: 4.90847
  Sterimol/B4: 6.9654  Sterimol/L: 17.8507 
 
 Surface and Volume Properties
  Accessible surface: 676.068  Positive charged surface: 366.689  Negative charged surface: 275.34  Volume: 430.5
  Hydrophobic surface: 454.124  Hydrophilic surface: 221.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00252609
ASINEX-ZINC01380364