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PUBCHEM-ZINC03688064

 MMsINC code: MMs03042486
Type: Neutral
Formula: C23H21F3N2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C23H21F3N2/c24-23(25,26)18-10-11-21-20(14-18)19(7-3-4-12-27)22(28-21)17-9-8-15-5-1-2-6-16(15)13-17/h1-2,5-6,8-11,13-14,28H,3-4,7,12,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.429 g/mol  logS: -7.13432  SlogP: 6.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954671  Sterimol/B1: 3.72533  Sterimol/B2: 4.23578  Sterimol/B3: 4.65713
  Sterimol/B4: 8.64795  Sterimol/L: 17.3326 
 
 Surface and Volume Properties
  Accessible surface: 642.531  Positive charged surface: 347.341  Negative charged surface: 280.311  Volume: 359
  Hydrophobic surface: 447.496  Hydrophilic surface: 195.035
 
 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


MMs03042487
PUBCHEM-ZINC03688064