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ASINEX-ZINC00647401

 MMsINC code: MMs00145136
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N1CCC(CC1C)C
InChI:   InChI=1/C21H25F3N4O/c1-13-8-9-27(14(2)10-13)20(29)17-12-19-25-16(15-6-4-3-5-7-15)11-18(21(22,23)24)28(19)26-17/h3-7,12-14,16,18,25H,8-11H2,1-2H3/t13-,14+,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.81379  SlogP: 5.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538641  Sterimol/B1: 3.05256  Sterimol/B2: 3.49486  Sterimol/B3: 4.55357
  Sterimol/B4: 6.46485  Sterimol/L: 18.8482 
 
 Surface and Volume Properties
  Accessible surface: 637.296  Positive charged surface: 378.457  Negative charged surface: 258.839  Volume: 368.625
  Hydrophobic surface: 459.384  Hydrophilic surface: 177.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.