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ASINEX-ZINC01326528

 MMsINC code: MMs00235473
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)c1ccccc1NC(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H21F3N4O/c1-13-6-7-17-18(12-13)26-19(25-17)14-8-10-28(11-9-14)20(29)27-16-5-3-2-4-15(16)21(22,23)24/h2-7,12,14H,8-11H2,1H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -5.3605  SlogP: 5.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065353  Sterimol/B1: 3.6744  Sterimol/B2: 4.23843  Sterimol/B3: 4.3679
  Sterimol/B4: 4.96551  Sterimol/L: 19.9754 
 
 Surface and Volume Properties
  Accessible surface: 645.299  Positive charged surface: 363.458  Negative charged surface: 281.841  Volume: 357
  Hydrophobic surface: 492.879  Hydrophilic surface: 152.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.