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PUBCHEM-ZINC06614031

 MMsINC code: MMs03819138
Type: Neutral
Formula: C18H20F3N3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C18H20F3N3/c1-13-5-6-16(23-12-13)17(24-9-7-22-8-10-24)14-3-2-4-15(11-14)18(19,20)21/h2-6,11-12,17,22H,7-10H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.624 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: 0.190078  Sterimol/B1: 2.86189  Sterimol/B2: 3.9574  Sterimol/B3: 4.04518
  Sterimol/B4: 9.23768  Sterimol/L: 13.606 
 
 Surface and Volume Properties
  Accessible surface: 565.261  Positive charged surface: 351.82  Negative charged surface: 213.441  Volume: 309.5
  Hydrophobic surface: 429.424  Hydrophilic surface: 135.837
 
 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


MMs03819139
PUBCHEM-ZINC06614031