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PUBCHEM-ZINC03688044

 MMsINC code: MMs03042466
Type: Neutral
Formula: C21H23F3N2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(cc(c3)C)C)c2CCCCN)cc1
InChI:   InChI=1/C21H23F3N2/c1-13-9-14(2)11-15(10-13)20-17(5-3-4-8-25)18-12-16(21(22,23)24)6-7-19(18)26-20/h6-7,9-12,26H,3-5,8,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3338 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: 0.162216  Sterimol/B1: 2.37829  Sterimol/B2: 5.20103  Sterimol/B3: 6.92536
  Sterimol/B4: 7.73391  Sterimol/L: 15.1813 
 
 Surface and Volume Properties
  Accessible surface: 637.761  Positive charged surface: 367.77  Negative charged surface: 265.64  Volume: 345
  Hydrophobic surface: 445.29  Hydrophilic surface: 192.471
 
 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


MMs03042467
PUBCHEM-ZINC03688044