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CHEMBRIDGE-ZINC02898431

 MMsINC code: MMs00738328
Type: Neutral
Formula: C17H20BrNO2
SMILES:   Brc1cc(CNCCc2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C17H20BrNO2/c1-20-16-5-3-4-13(10-16)8-9-19-12-14-11-15(18)6-7-17(14)21-2/h3-7,10-11,19H,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.256 g/mol  logS: -4.1459  SlogP: 4.06497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266816  Sterimol/B1: 2.90299  Sterimol/B2: 3.46831  Sterimol/B3: 4.91593
  Sterimol/B4: 6.3244  Sterimol/L: 17.5181 
 
 Surface and Volume Properties
  Accessible surface: 610.407  Positive charged surface: 391.982  Negative charged surface: 218.425  Volume: 313.75
  Hydrophobic surface: 576.071  Hydrophilic surface: 34.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00738329
CHEMBRIDGE-ZINC02898431