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PUBCHEM-ZINC03688010

 MMsINC code: MMs03042440
Type: Neutral
Formula: C21H24F3N3
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(N(C)C)cc3)c2CCCCN)cc1
InChI:   InChI=1/C21H24F3N3/c1-27(2)16-9-6-14(7-10-16)20-17(5-3-4-12-25)18-13-15(21(22,23)24)8-11-19(18)26-20/h6-11,13,26H,3-5,12,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4283 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: 0.0814136  Sterimol/B1: 2.37241  Sterimol/B2: 4.72505  Sterimol/B3: 5.05188
  Sterimol/B4: 8.063  Sterimol/L: 17.3042 
 
 Surface and Volume Properties
  Accessible surface: 648.045  Positive charged surface: 420.488  Negative charged surface: 222.283  Volume: 357.25
  Hydrophobic surface: 456.772  Hydrophilic surface: 191.273
 
 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


MMs03042441
PUBCHEM-ZINC03688010