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NANOSIN-ZINC04747165

 MMsINC code: MMs02211168
Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1ccc(cc1)C1=NN(C(C1)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-20-9-5-6-17(14-20)22-15-21(16-10-12-18(23)13-11-16)24-25(22)19-7-3-2-4-8-19/h2-14,22H,15H2,1H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.205 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: 0.0839634  Sterimol/B1: 2.20616  Sterimol/B2: 3.72565  Sterimol/B3: 4.31485
  Sterimol/B4: 10.0203  Sterimol/L: 17.7438 
 
 Surface and Volume Properties
  Accessible surface: 639.655  Positive charged surface: 349.359  Negative charged surface: 290.296  Volume: 363.875
  Hydrophobic surface: 618.36  Hydrophilic surface: 21.295
 
 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.