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CHEMBRIDGE-ZINC04842248

 MMsINC code: MMs00799536
Type: Neutral
Formula: C17H20BrNO2
SMILES:   Brc1cc(CNCc2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C17H20BrNO2/c1-3-21-17-9-6-15(18)10-14(17)12-19-11-13-4-7-16(20-2)8-5-13/h4-10,19H,3,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.256 g/mol  logS: -4.41164  SlogP: 4.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988481  Sterimol/B1: 2.42994  Sterimol/B2: 3.28122  Sterimol/B3: 4.53789
  Sterimol/B4: 9.60671  Sterimol/L: 15.8034 
 
 Surface and Volume Properties
  Accessible surface: 596.344  Positive charged surface: 359.095  Negative charged surface: 237.249  Volume: 313.875
  Hydrophobic surface: 542.426  Hydrophilic surface: 53.918
 
 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


MMs00799537
CHEMBRIDGE-ZINC04842248