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PUBCHEM-ZINC06044959

 MMsINC code: MMs03511420
Type: Neutral
Formula: C18H20F3N3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCNCC1)c1ncccc1C
InChI:   InChI=1/C18H20F3N3/c1-13-4-3-7-23-16(13)17(24-10-8-22-9-11-24)14-5-2-6-15(12-14)18(19,20)21/h2-7,12,17,22H,8-11H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.373 g/mol  logS: -3.05181  SlogP: 3.81042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286081  Sterimol/B1: 2.02919  Sterimol/B2: 3.78189  Sterimol/B3: 6.48693
  Sterimol/B4: 8.07546  Sterimol/L: 13.3833 
 
 Surface and Volume Properties
  Accessible surface: 543.009  Positive charged surface: 334.132  Negative charged surface: 208.877  Volume: 306.75
  Hydrophobic surface: 408.182  Hydrophilic surface: 134.827
 
 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


MMs03511421
PUBCHEM-ZINC06044959