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NIH-ZINC04142721

 MMsINC code: MMs02532643
Type: Neutral
Formula: C22H22F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)CC
InChI:   InChI=1/C22H22F2N4O/c1-2-27-9-11-28(12-10-27)21-17-6-4-3-5-16(17)18(14-25-21)22(29)26-20-8-7-15(23)13-19(20)24/h3-8,13-14H,2,9-12H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.441 g/mol  logS: -5.17718  SlogP: 3.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401799  Sterimol/B1: 2.56892  Sterimol/B2: 2.58869  Sterimol/B3: 4.64166
  Sterimol/B4: 8.30584  Sterimol/L: 20.3146 
 
 Surface and Volume Properties
  Accessible surface: 656.536  Positive charged surface: 426.491  Negative charged surface: 219.79  Volume: 366.375
  Hydrophobic surface: 593.801  Hydrophilic surface: 62.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02532644
NIH-ZINC04142721