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PUBCHEM-ZINC03688272

 MMsINC code: MMs03042622
Type: Neutral
Formula: C21H23F3N2
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C
InChI:   InChI=1/C21H23F3N2/c1-13-11-14(2)19-17(5-3-4-10-25)20(26-18(19)12-13)15-6-8-16(9-7-15)21(22,23)24/h6-9,11-12,26H,3-5,10,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.423 g/mol  logS: -6.20428  SlogP: 6.06341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891041  Sterimol/B1: 2.88291  Sterimol/B2: 3.24098  Sterimol/B3: 4.02674
  Sterimol/B4: 9.16653  Sterimol/L: 15.998 
 
 Surface and Volume Properties
  Accessible surface: 618.641  Positive charged surface: 352.988  Negative charged surface: 261.858  Volume: 345.625
  Hydrophobic surface: 428.234  Hydrophilic surface: 190.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042623
PUBCHEM-ZINC03688272