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IFLAB-ZINC04315362

 MMsINC code: MMs02039503
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)c1ccc(NC(=O)CN2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H21F3N4O/c22-21(23,24)15-7-9-16(10-8-15)25-19(29)13-28-11-3-4-14(12-28)20-26-17-5-1-2-6-18(17)27-20/h1-2,5-10,14H,3-4,11-13H2,(H,25,29)(H,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -5.04924  SlogP: 4.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424897  Sterimol/B1: 2.75062  Sterimol/B2: 3.06125  Sterimol/B3: 4.46138
  Sterimol/B4: 5.67348  Sterimol/L: 21.3305 
 
 Surface and Volume Properties
  Accessible surface: 662.662  Positive charged surface: 373.505  Negative charged surface: 289.157  Volume: 357.5
  Hydrophobic surface: 484.234  Hydrophilic surface: 178.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02039504
IFLAB-ZINC04315362