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CHEMDIV-ZINC01213903

 MMsINC code: MMs00864406
Type: Neutral
Formula: C19H20F4N4O
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(c2)C(=O)N2CCCCC2)C(C1)C(F)(F)F
InChI:   InChI=1/C19H20F4N4O/c20-13-6-4-12(5-7-13)14-10-16(19(21,22)23)27-17(24-14)11-15(25-27)18(28)26-8-2-1-3-9-26/h4-7,11,14,16,24H,1-3,8-10H2/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.388 g/mol  logS: -4.26634  SlogP: 4.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148841  Sterimol/B1: 4.36573  Sterimol/B2: 5.01045  Sterimol/B3: 5.04096
  Sterimol/B4: 5.65158  Sterimol/L: 15.5816 
 
 Surface and Volume Properties
  Accessible surface: 599.428  Positive charged surface: 349.303  Negative charged surface: 250.125  Volume: 332.625
  Hydrophobic surface: 444.945  Hydrophilic surface: 154.483
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.