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PUBCHEM-ZINC03688043

 MMsINC code: MMs03042464
Type: Neutral
Formula: C21H24F3N3
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C21H24F3N3/c1-27(2)16-7-5-6-14(12-16)20-17(8-3-4-11-25)18-13-15(21(22,23)24)9-10-19(18)26-20/h5-7,9-10,12-13,26H,3-4,8,11,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.438 g/mol  logS: -5.18385  SlogP: 5.51257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115677  Sterimol/B1: 3.56675  Sterimol/B2: 4.87465  Sterimol/B3: 4.98151
  Sterimol/B4: 8.63055  Sterimol/L: 16.5052 
 
 Surface and Volume Properties
  Accessible surface: 647.013  Positive charged surface: 415.288  Negative charged surface: 227.424  Volume: 355.75
  Hydrophobic surface: 452.844  Hydrophilic surface: 194.169
 
 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


MMs03042465
PUBCHEM-ZINC03688043