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PUBCHEM-ZINC06080029

 MMsINC code: MMs03532626
Type: Neutral
Formula: C17H18F3N3
SMILES:   FC(F)(F)c1ccccc1C(N1CCNCC1)c1ncccc1
InChI:   InChI=1/C17H18F3N3/c18-17(19,20)14-6-2-1-5-13(14)16(15-7-3-4-8-22-15)23-11-9-21-10-12-23/h1-8,16,21H,9-12H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.346 g/mol  logS: -2.89134  SlogP: 3.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338453  Sterimol/B1: 2.55357  Sterimol/B2: 3.05563  Sterimol/B3: 6.28341
  Sterimol/B4: 8.3771  Sterimol/L: 11.4497 
 
 Surface and Volume Properties
  Accessible surface: 509.061  Positive charged surface: 322.311  Negative charged surface: 186.75  Volume: 291.125
  Hydrophobic surface: 405.563  Hydrophilic surface: 103.498
 
 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


MMs03532627
PUBCHEM-ZINC06080029