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CHEMBRIDGE-ZINC02886202

 MMsINC code: MMs00735879
Type: Neutral
Formula: C18H22BrNO2
SMILES:   Brc1cc(cc(OCC)c1OC)CNC(C)c1ccccc1
InChI:   InChI=1/C18H22BrNO2/c1-4-22-17-11-14(10-16(19)18(17)21-3)12-20-13(2)15-8-6-5-7-9-15/h5-11,13,20H,4,12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.283 g/mol  logS: -4.73885  SlogP: 5.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948065  Sterimol/B1: 2.52867  Sterimol/B2: 3.95866  Sterimol/B3: 4.31788
  Sterimol/B4: 9.47173  Sterimol/L: 16.3088 
 
 Surface and Volume Properties
  Accessible surface: 621.577  Positive charged surface: 378.647  Negative charged surface: 242.93  Volume: 332.875
  Hydrophobic surface: 554.819  Hydrophilic surface: 66.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00735880
CHEMBRIDGE-ZINC02886202