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PUBCHEM-ZINC02773426

 MMsINC code: MMs02921842
Type: Neutral
Formula: C24H25BrN2O
SMILES:   Brc1cc2c(nc(cc2C(=O)N2CC(CCC2)C)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C24H25BrN2O/c1-3-17-6-8-18(9-7-17)23-14-21(20-13-19(25)10-11-22(20)26-23)24(28)27-12-4-5-16(2)15-27/h6-11,13-14,16H,3-5,12,15H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.381 g/mol  logS: -7.44419  SlogP: 6.09877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613615  Sterimol/B1: 2.89505  Sterimol/B2: 3.10237  Sterimol/B3: 4.65375
  Sterimol/B4: 9.94195  Sterimol/L: 17.0855 
 
 Surface and Volume Properties
  Accessible surface: 690.679  Positive charged surface: 386.839  Negative charged surface: 294.691  Volume: 399
  Hydrophobic surface: 601.654  Hydrophilic surface: 89.025
 
 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.