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PUBCHEM-ZINC03012756

 MMsINC code: MMs02979624
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H21F3N4O/c1-13-6-8-15(9-7-13)18-11-19(22(23,24)25)29-20(28-18)17(12-26-29)21(30)27-16-5-3-4-14(2)10-16/h3-10,12,18-19,28H,11H2,1-2H3,(H,27,30)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -5.94198  SlogP: 6.02344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493823  Sterimol/B1: 2.35139  Sterimol/B2: 3.52121  Sterimol/B3: 3.88811
  Sterimol/B4: 10.9249  Sterimol/L: 18.1231 
 
 Surface and Volume Properties
  Accessible surface: 671.641  Positive charged surface: 370.251  Negative charged surface: 301.39  Volume: 373
  Hydrophobic surface: 523.652  Hydrophilic surface: 147.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.