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ASINEX-ZINC04907613

 MMsINC code: MMs00402237
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccc(NC(=O)Cn2nc(nn2)-c2ccc(cc2)CN2CCC(CC2)C)cc1
InChI:   InChI=1/C22H25FN6O/c1-16-10-12-28(13-11-16)14-17-2-4-18(5-3-17)22-25-27-29(26-22)15-21(30)24-20-8-6-19(23)7-9-20/h2-9,16H,10-15H2,1H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -5.34736  SlogP: 3.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378532  Sterimol/B1: 2.56703  Sterimol/B2: 2.61275  Sterimol/B3: 5.34971
  Sterimol/B4: 6.12369  Sterimol/L: 22.9819 
 
 Surface and Volume Properties
  Accessible surface: 712.216  Positive charged surface: 454.468  Negative charged surface: 257.749  Volume: 390.625
  Hydrophobic surface: 579.491  Hydrophilic surface: 132.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00402238
ASINEX-ZINC04907613