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ASINEX-ZINC04019088

 MMsINC code: MMs00296938
Type: Neutral
Formula: C18H20F4N4O
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(c2)C(=O)NC(CC)C)C(C1)C(F)(F)F
InChI:   InChI=1/C18H20F4N4O/c1-3-10(2)23-17(27)14-9-16-24-13(11-4-6-12(19)7-5-11)8-15(18(20,21)22)26(16)25-14/h4-7,9-10,13,15,24H,3,8H2,1-2H3,(H,23,27)/t10-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.377 g/mol  logS: -4.47437  SlogP: 4.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630222  Sterimol/B1: 2.38258  Sterimol/B2: 4.53785  Sterimol/B3: 5.03893
  Sterimol/B4: 5.33184  Sterimol/L: 18.4579 
 
 Surface and Volume Properties
  Accessible surface: 621.286  Positive charged surface: 334.677  Negative charged surface: 286.609  Volume: 333.75
  Hydrophobic surface: 422.777  Hydrophilic surface: 198.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.