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ASINEX-ZINC00172196

 MMsINC code: MMs00084077
Type: Neutral
Formula: C16H18BrNO2
SMILES:   Brc1ccc(cc1)CNCc1ccc(OC)cc1OC
InChI:   InChI=1/C16H18BrNO2/c1-19-15-8-5-13(16(9-15)20-2)11-18-10-12-3-6-14(17)7-4-12/h3-9,18H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.229 g/mol  logS: -4.08443  SlogP: 4.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104289  Sterimol/B1: 2.61445  Sterimol/B2: 3.68166  Sterimol/B3: 5.02803
  Sterimol/B4: 7.07792  Sterimol/L: 17.1292 
 
 Surface and Volume Properties
  Accessible surface: 575.357  Positive charged surface: 362.485  Negative charged surface: 212.872  Volume: 297.875
  Hydrophobic surface: 541.841  Hydrophilic surface: 33.516
 
 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


MMs00084078
ASINEX-ZINC00172196