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ASINEX-ZINC04524756

 MMsINC code: MMs00348568
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.688 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: 0.174228  Sterimol/B1: 2.48924  Sterimol/B2: 3.71193  Sterimol/B3: 4.2259
  Sterimol/B4: 9.08535  Sterimol/L: 15.6386 
 
 Surface and Volume Properties
  Accessible surface: 583.173  Positive charged surface: 317.805  Negative charged surface: 265.368  Volume: 342.375
  Hydrophobic surface: 523  Hydrophilic surface: 60.173
 
 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.