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PUBCHEM-ZINC06045472

 MMsINC code: MMs03511986
Type: Neutral
Formula: C18H20F3N3
SMILES:   FC(F)(F)c1ccccc1C(N1CCNCC1)Cc1ncccc1
InChI:   InChI=1/C18H20F3N3/c19-18(20,21)16-7-2-1-6-15(16)17(24-11-9-22-10-12-24)13-14-5-3-4-8-23-14/h1-8,17,22H,9-13H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.373 g/mol  logS: -2.95281  SlogP: 3.69637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380153  Sterimol/B1: 2.42373  Sterimol/B2: 4.47141  Sterimol/B3: 6.30094
  Sterimol/B4: 6.61017  Sterimol/L: 11.7711 
 
 Surface and Volume Properties
  Accessible surface: 511.712  Positive charged surface: 328.421  Negative charged surface: 183.291  Volume: 307.25
  Hydrophobic surface: 398.061  Hydrophilic surface: 113.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03511987
PUBCHEM-ZINC06045472