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CHEMBRIDGE-ZINC02177970

 MMsINC code: MMs00703486
Type: Neutral
Formula: C22H21BrFNO
SMILES:   Brc1cc(CNC(C)c2ccccc2)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C22H21BrFNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.318 g/mol  logS: -6.42414  SlogP: 6.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153765  Sterimol/B1: 2.15683  Sterimol/B2: 4.92169  Sterimol/B3: 5.82613
  Sterimol/B4: 10.2466  Sterimol/L: 14.6404 
 
 Surface and Volume Properties
  Accessible surface: 659.142  Positive charged surface: 328.013  Negative charged surface: 331.129  Volume: 369.625
  Hydrophobic surface: 625.255  Hydrophilic surface: 33.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00703487
CHEMBRIDGE-ZINC02177970