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ASINEX-ZINC00642144

 MMsINC code: MMs00144705
Type: Neutral
Formula: C21H24Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCCCCC1
InChI:   InChI=1/C21H24Br2N2O/c22-15-5-7-20-18(11-15)19-12-16(23)6-8-21(19)25(20)14-17(26)13-24-9-3-1-2-4-10-24/h5-8,11-12,17,26H,1-4,9-10,13-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.244 g/mol  logS: -6.24752  SlogP: 5.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991565  Sterimol/B1: 3.30279  Sterimol/B2: 3.38982  Sterimol/B3: 4.22735
  Sterimol/B4: 9.66034  Sterimol/L: 15.4732 
 
 Surface and Volume Properties
  Accessible surface: 660.77  Positive charged surface: 331.13  Negative charged surface: 318.352  Volume: 392.75
  Hydrophobic surface: 637.126  Hydrophilic surface: 23.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00144706
ASINEX-ZINC00642144