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CHEMBRIDGE-ZINC04828040

 MMsINC code: MMs00794331
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)N1CCCCC1CC
InChI:   InChI=1/C21H25F3N4O/c1-2-15-10-6-7-11-27(15)20(29)16-13-25-28-18(21(22,23)24)12-17(26-19(16)28)14-8-4-3-5-9-14/h3-5,8-9,13,15,17-18,26H,2,6-7,10-12H2,1H3/t15-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.34742  SlogP: 5.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114133  Sterimol/B1: 2.41983  Sterimol/B2: 3.11579  Sterimol/B3: 4.8966
  Sterimol/B4: 8.0579  Sterimol/L: 15.2038 
 
 Surface and Volume Properties
  Accessible surface: 613.289  Positive charged surface: 380.873  Negative charged surface: 232.416  Volume: 366
  Hydrophobic surface: 454.124  Hydrophilic surface: 159.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.