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ASINEX-ZINC02474740

 MMsINC code: MMs00272374
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CCCCCC1
InChI:   InChI=1/C21H25F3N4O/c1-14-6-8-15(9-7-14)16-12-18(21(22,23)24)28-19(25-16)13-17(26-28)20(29)27-10-4-2-3-5-11-27/h6-9,13,16,18,25H,2-5,10-12H2,1H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.64705  SlogP: 5.47892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465054  Sterimol/B1: 3.68168  Sterimol/B2: 3.86462  Sterimol/B3: 4.02426
  Sterimol/B4: 5.8614  Sterimol/L: 19.1657 
 
 Surface and Volume Properties
  Accessible surface: 629.662  Positive charged surface: 388.273  Negative charged surface: 241.389  Volume: 368.75
  Hydrophobic surface: 497.02  Hydrophilic surface: 132.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.