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CHEMDIV-ZINC00714937

 MMsINC code: MMs00857914
Type: Neutral
Formula: C25H26F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H26F3N5O/c1-17-7-9-18(10-8-17)21-15-22(25(26,27)28)33-23(30-21)20(16-29-33)24(34)32-13-11-31(12-14-32)19-5-3-2-4-6-19/h2-10,16,21-22,30H,11-15H2,1H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.511 g/mol  logS: -5.4088  SlogP: 5.42512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120346  Sterimol/B1: 2.28355  Sterimol/B2: 4.804  Sterimol/B3: 4.90651
  Sterimol/B4: 10.7495  Sterimol/L: 17.7035 
 
 Surface and Volume Properties
  Accessible surface: 731.303  Positive charged surface: 421.391  Negative charged surface: 309.912  Volume: 424.25
  Hydrophobic surface: 574.917  Hydrophilic surface: 156.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.