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ASINEX-ZINC04199474

 MMsINC code: MMs00317455
Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1ccc(cc1)C1N(N=C(C1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=109.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.311 g/mol  logS: -6.32072  SlogP: 5.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710197  Sterimol/B1: 3.78427  Sterimol/B2: 4.32895  Sterimol/B3: 6.24221
  Sterimol/B4: 6.44622  Sterimol/L: 16.9947 
 
 Surface and Volume Properties
  Accessible surface: 645.518  Positive charged surface: 347.614  Negative charged surface: 297.903  Volume: 362.875
  Hydrophobic surface: 623.334  Hydrophilic surface: 22.184
 
 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.