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PUBCHEM-ZINC02905030

 MMsINC code: MMs02956968
Type: Neutral
Formula: C23H22Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNCCc1ccccc1
InChI:   InChI=1/C23H22Br2N2O/c24-17-6-8-22-20(12-17)21-13-18(25)7-9-23(21)27(22)15-19(28)14-26-11-10-16-4-2-1-3-5-16/h1-9,12-13,19,26,28H,10-11,14-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.25 g/mol  logS: -6.99002  SlogP: 5.77907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264168  Sterimol/B1: 2.98782  Sterimol/B2: 3.60983  Sterimol/B3: 6.40379
  Sterimol/B4: 6.594  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 724.835  Positive charged surface: 328.716  Negative charged surface: 385.51  Volume: 411.375
  Hydrophobic surface: 683.052  Hydrophilic surface: 41.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02956969
PUBCHEM-ZINC02905030