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ENAMINE-ZINC06552608

 MMsINC code: MMs01672427
Type: Neutral
Formula: C20H17ClF3N3O
SMILES:   Clc1nc2cc(ccc2cc1CN(CC(=O)Nc1ccc(F)c(F)c1F)C)C
InChI:   InChI=1/C20H17ClF3N3O/c1-11-3-4-12-8-13(20(21)26-16(12)7-11)9-27(2)10-17(28)25-15-6-5-14(22)18(23)19(15)24/h3-8H,9-10H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.823 g/mol  logS: -6.24571  SlogP: 4.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475785  Sterimol/B1: 3.16373  Sterimol/B2: 3.21657  Sterimol/B3: 5.2413
  Sterimol/B4: 5.79428  Sterimol/L: 19.9463 
 
 Surface and Volume Properties
  Accessible surface: 638.351  Positive charged surface: 338.704  Negative charged surface: 295.166  Volume: 348.125
  Hydrophobic surface: 571.546  Hydrophilic surface: 66.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01672428
ENAMINE-ZINC06552608