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COMGENEX-ZINC06690303

 MMsINC code: MMs01185614
Type: Neutral
Formula: C23H24F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C23H24F3N3O/c1-16(2)29(22(30)18-10-8-17(3)9-11-18)15-21-27-12-13-28(21)14-19-6-4-5-7-20(19)23(24,25)26/h4-13,16H,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.459 g/mol  logS: -5.47576  SlogP: 6.15372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827137  Sterimol/B1: 2.56511  Sterimol/B2: 3.16288  Sterimol/B3: 5.16799
  Sterimol/B4: 8.75635  Sterimol/L: 16.7215 
 
 Surface and Volume Properties
  Accessible surface: 630.305  Positive charged surface: 364.237  Negative charged surface: 266.068  Volume: 383
  Hydrophobic surface: 491.717  Hydrophilic surface: 138.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.