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PUBCHEM-ZINC06250012

 MMsINC code: MMs03638295
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C22H21BrN2O/c1-15-5-4-12-25(14-15)22(26)19-13-21(16-8-10-17(23)11-9-16)24-20-7-3-2-6-18(19)20/h2-3,6-11,13,15H,4-5,12,14H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -6.45505  SlogP: 5.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755511  Sterimol/B1: 3.45025  Sterimol/B2: 4.46793  Sterimol/B3: 5.34647
  Sterimol/B4: 8.37938  Sterimol/L: 16.5841 
 
 Surface and Volume Properties
  Accessible surface: 629.865  Positive charged surface: 334.013  Negative charged surface: 286.105  Volume: 363.75
  Hydrophobic surface: 565.132  Hydrophilic surface: 64.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.