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CHEMDIV-ZINC00991110

 MMsINC code: MMs00861119
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)N1CCCCC1
InChI:   InChI=1/C22H21BrN2O/c1-15-6-5-7-18-19(22(26)25-12-3-2-4-13-25)14-20(24-21(15)18)16-8-10-17(23)11-9-16/h5-11,14H,2-4,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=90.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -6.41375  SlogP: 5.59882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899724  Sterimol/B1: 3.19178  Sterimol/B2: 3.37496  Sterimol/B3: 4.67673
  Sterimol/B4: 10.6777  Sterimol/L: 15.168 
 
 Surface and Volume Properties
  Accessible surface: 623.68  Positive charged surface: 335.744  Negative charged surface: 278.778  Volume: 363.25
  Hydrophobic surface: 579.37  Hydrophilic surface: 44.31
 
 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: no related molecules available.