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NCID-ZINC01754543

 MMsINC code: MMs02363940
Type: Neutral
Formula: C18H19Br2NO
SMILES:   Brc1ccc(cc1)C(=O)C(C(N(C)C)c1ccccc1)CBr
InChI:   InChI=1/C18H19Br2NO/c1-21(2)17(13-6-4-3-5-7-13)16(12-19)18(22)14-8-10-15(20)11-9-14/h3-11,16-17H,12H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.164 g/mol  logS: -5.29598  SlogP: 5.0413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243005  Sterimol/B1: 2.50981  Sterimol/B2: 2.7869  Sterimol/B3: 6.95266
  Sterimol/B4: 6.97563  Sterimol/L: 15.0919 
 
 Surface and Volume Properties
  Accessible surface: 566.023  Positive charged surface: 282.061  Negative charged surface: 283.963  Volume: 339.5
  Hydrophobic surface: 484.388  Hydrophilic surface: 81.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02363941
NCID-ZINC01754543