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PUBCHEM-ZINC01843579

 MMsINC code: MMs02822616
Type: Neutral
Formula: C16H18BrNO2
SMILES:   Brc1cc(CNCCc2ccccc2)c(O)c(OC)c1
InChI:   InChI=1/C16H18BrNO2/c1-20-15-10-14(17)9-13(16(15)19)11-18-8-7-12-5-3-2-4-6-12/h2-6,9-10,18-19H,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.229 g/mol  logS: -3.73357  SlogP: 3.76197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298321  Sterimol/B1: 2.47765  Sterimol/B2: 2.79106  Sterimol/B3: 3.73907
  Sterimol/B4: 7.25773  Sterimol/L: 17.3551 
 
 Surface and Volume Properties
  Accessible surface: 572.533  Positive charged surface: 331.098  Negative charged surface: 241.436  Volume: 296.75
  Hydrophobic surface: 511.452  Hydrophilic surface: 61.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02822617
PUBCHEM-ZINC01843579