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CHEMBRIDGE-ZINC04987320

 MMsINC code: MMs00820321
Type: Neutral
Formula: C16H17Br2NO
SMILES:   Brc1cc(Br)cc(CN(CCc2ccccc2)C)c1O
InChI:   InChI=1/C16H17Br2NO/c1-19(8-7-12-5-3-2-4-6-12)11-13-9-14(17)10-15(18)16(13)20/h2-6,9-10,20H,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.126 g/mol  logS: -4.90453  SlogP: 4.85807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457332  Sterimol/B1: 2.54083  Sterimol/B2: 3.05133  Sterimol/B3: 3.95876
  Sterimol/B4: 6.70997  Sterimol/L: 16.6907 
 
 Surface and Volume Properties
  Accessible surface: 575.757  Positive charged surface: 275.825  Negative charged surface: 299.932  Volume: 314.75
  Hydrophobic surface: 536.272  Hydrophilic surface: 39.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00820322
CHEMBRIDGE-ZINC04987320