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CHEMDIV-ZINC00865610

 MMsINC code: MMs00859026
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N1CCCCC1CC
InChI:   InChI=1/C21H25F3N4O/c1-2-15-10-6-7-11-27(15)20(29)17-13-19-25-16(14-8-4-3-5-9-14)12-18(21(22,23)24)28(19)26-17/h3-5,8-9,13,15-16,18,25H,2,6-7,10-12H2,1H3/t15-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.50034  SlogP: 5.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433852  Sterimol/B1: 2.56813  Sterimol/B2: 3.66688  Sterimol/B3: 3.85362
  Sterimol/B4: 7.71423  Sterimol/L: 18.3525 
 
 Surface and Volume Properties
  Accessible surface: 634.682  Positive charged surface: 390.294  Negative charged surface: 244.388  Volume: 367.375
  Hydrophobic surface: 483.931  Hydrophilic surface: 150.751
 
 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.