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COMGENEX-ZINC04346231

 MMsINC code: MMs01131572
Type: Neutral
Formula: C18H19F3N2O
SMILES:   FC(F)(F)c1cc(N(C(=O)c2ccccc2C)CCCN)ccc1
InChI:   InChI=1/C18H19F3N2O/c1-13-6-2-3-9-16(13)17(24)23(11-5-10-22)15-8-4-7-14(12-15)18(19,20)21/h2-4,6-9,12H,5,10-11,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.357 g/mol  logS: -4.67248  SlogP: 4.32092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159482  Sterimol/B1: 2.19185  Sterimol/B2: 2.52039  Sterimol/B3: 6.46715
  Sterimol/B4: 7.53972  Sterimol/L: 14.5043 
 
 Surface and Volume Properties
  Accessible surface: 556.988  Positive charged surface: 295.295  Negative charged surface: 261.693  Volume: 306.375
  Hydrophobic surface: 371.416  Hydrophilic surface: 185.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01131573
COMGENEX-ZINC04346231