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PUBCHEM-ZINC03688037

 MMsINC code: MMs03042456
Type: Neutral
Formula: C25H23F3N2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCCN)cc1
InChI:   InChI=1/C25H23F3N2/c26-25(27,28)20-13-14-23-22(16-20)21(8-4-5-15-29)24(30-23)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-14,16,30H,4-5,8,15,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.467 g/mol  logS: -7.68282  SlogP: 7.11357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681967  Sterimol/B1: 3.45364  Sterimol/B2: 3.53798  Sterimol/B3: 5.00462
  Sterimol/B4: 8.19298  Sterimol/L: 19.358 
 
 Surface and Volume Properties
  Accessible surface: 694.059  Positive charged surface: 361.217  Negative charged surface: 317.385  Volume: 385.5
  Hydrophobic surface: 500.452  Hydrophilic surface: 193.607
 
 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


MMs03042457
PUBCHEM-ZINC03688037