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ENAMINE-ZINC07007620

 MMsINC code: MMs01720177
Type: Neutral
Formula: C21H25F3N4O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(C(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C21H25F3N4O2/c1-15(20(29)26-13-16-3-6-18(30-2)7-4-16)27-9-11-28(12-10-27)19-8-5-17(14-25-19)21(22,23)24/h3-8,14-15H,9-13H2,1-2H3,(H,26,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.451 g/mol  logS: -3.78675  SlogP: 3.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381565  Sterimol/B1: 2.07337  Sterimol/B2: 3.45006  Sterimol/B3: 4.82046
  Sterimol/B4: 5.72668  Sterimol/L: 23.2953 
 
 Surface and Volume Properties
  Accessible surface: 701.553  Positive charged surface: 454.608  Negative charged surface: 246.944  Volume: 380.75
  Hydrophobic surface: 508.033  Hydrophilic surface: 193.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01720178
ENAMINE-ZINC07007620