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CHEMDIV-ZINC04757685

 MMsINC code: MMs00947455
Type: Tautomer
Formula: C22H20F4N4
SMILES:   Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H20F4N4/c23-18-8-6-17(7-9-18)19-14-20(22(24,25)26)28-21(27-19)30-12-10-29(11-13-30)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.422 g/mol  logS: -6.53115  SlogP: 5.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624864  Sterimol/B1: 2.55777  Sterimol/B2: 3.79322  Sterimol/B3: 5.44388
  Sterimol/B4: 8.2647  Sterimol/L: 17.3908 
 
 Surface and Volume Properties
  Accessible surface: 668.437  Positive charged surface: 354.561  Negative charged surface: 308.307  Volume: 368.625
  Hydrophobic surface: 524.132  Hydrophilic surface: 144.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00947454
CHEMDIV-ZINC04757685