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CHEMDIV-ZINC04757743

 MMsINC code: MMs00947478
Type: Neutral
Formula: C23H23F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H23F3N4O/c1-31-19-9-5-8-18(14-19)20-15-21(23(24,25)26)28-22(27-20)30-12-10-29(11-13-30)16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.458 g/mol  logS: -6.28655  SlogP: 5.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597642  Sterimol/B1: 2.46411  Sterimol/B2: 3.43521  Sterimol/B3: 4.63138
  Sterimol/B4: 11.2321  Sterimol/L: 17.3668 
 
 Surface and Volume Properties
  Accessible surface: 708.213  Positive charged surface: 426.169  Negative charged surface: 276.079  Volume: 389.875
  Hydrophobic surface: 551.227  Hydrophilic surface: 156.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00947479
CHEMDIV-ZINC04757743