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CHEMBRIDGE-ZINC02881877

 MMsINC code: MMs00734309
Type: Neutral
Formula: C19H22BrNO2
SMILES:   Brc1cc(cc(OC)c1OCC=C)CNCCc1ccccc1
InChI:   InChI=1/C19H22BrNO2/c1-3-11-23-19-17(20)12-16(13-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h3-8,12-13,21H,1,9-11,14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.294 g/mol  logS: -4.64213  SlogP: 4.62117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208718  Sterimol/B1: 2.31117  Sterimol/B2: 2.94281  Sterimol/B3: 3.19593
  Sterimol/B4: 8.63431  Sterimol/L: 20.9546 
 
 Surface and Volume Properties
  Accessible surface: 659.587  Positive charged surface: 398.891  Negative charged surface: 260.696  Volume: 345.125
  Hydrophobic surface: 569.29  Hydrophilic surface: 90.297
 
 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


MMs00734310
CHEMBRIDGE-ZINC02881877