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ACDBLOCKS-ZINC02534002

 MMsINC code: MMs00000593
Type: Neutral
Formula: C19H19F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCNCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C19H19F3N2O2/c20-19(21,22)15-4-1-13(2-5-15)18(24-9-7-23-8-10-24)14-3-6-16-17(11-14)26-12-25-16/h1-6,11,18,23H,7-10,12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.367 g/mol  logS: -3.95166  SlogP: 3.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176309  Sterimol/B1: 2.49138  Sterimol/B2: 4.71942  Sterimol/B3: 5.61935
  Sterimol/B4: 8.09266  Sterimol/L: 14.3104 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 356.973  Negative charged surface: 216.04  Volume: 320.75
  Hydrophobic surface: 383.564  Hydrophilic surface: 189.449
 
 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


MMs00000594
ACDBLOCKS-ZINC02534002