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ASINEX-ZINC04524758

 MMsINC code: MMs00348569
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccccc3)C2=O)cc1
InChI:   InChI=1/C20H18BrN3O2/c21-14-7-9-15(10-8-14)24-19(25)16-17(13-5-2-1-3-6-13)22-11-4-12-23(22)18(16)20(24)26/h1-3,5-10,16-18H,4,11-12H2/t16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=143.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -4.56517  SlogP: 3.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926882  Sterimol/B1: 2.23172  Sterimol/B2: 2.6554  Sterimol/B3: 5.16721
  Sterimol/B4: 8.56168  Sterimol/L: 16.2481 
 
 Surface and Volume Properties
  Accessible surface: 582.626  Positive charged surface: 299.192  Negative charged surface: 283.434  Volume: 340.75
  Hydrophobic surface: 517.437  Hydrophilic surface: 65.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.