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IBS-ZINC04907369

 MMsINC code: MMs01907310
Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1ccc(cc1)C1=NN(C(C1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-22-10-6-5-9-19(22)21-15-20(16-11-13-17(23)14-12-16)24-25(21)18-7-3-2-4-8-18/h2-14,21H,15H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=109.232 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: 0.125629  Sterimol/B1: 2.24654  Sterimol/B2: 2.48085  Sterimol/B3: 6.29802
  Sterimol/B4: 10.6867  Sterimol/L: 15.8752 
 
 Surface and Volume Properties
  Accessible surface: 642.731  Positive charged surface: 347.027  Negative charged surface: 295.704  Volume: 366.375
  Hydrophobic surface: 628.676  Hydrophilic surface: 14.055
 
 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.