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CHEMBRIDGE-ZINC04981101

 MMsINC code: MMs00818420
Type: Neutral
Formula: C23H23F3N2O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2c3c(cccc3)c(OC)cc2)ccc1
InChI:   InChI=1/C23H23F3N2O/c1-29-22-10-9-17(20-7-2-3-8-21(20)22)16-27-11-13-28(14-12-27)19-6-4-5-18(15-19)23(24,25)26/h2-10,15H,11-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.444 g/mol  logS: -6.11173  SlogP: 5.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113728  Sterimol/B1: 2.18256  Sterimol/B2: 3.68913  Sterimol/B3: 5.11494
  Sterimol/B4: 8.12637  Sterimol/L: 17.3054 
 
 Surface and Volume Properties
  Accessible surface: 645.485  Positive charged surface: 386.077  Negative charged surface: 250.321  Volume: 368.875
  Hydrophobic surface: 520.912  Hydrophilic surface: 124.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00818421
CHEMBRIDGE-ZINC04981101