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CHEMBRIDGE-ZINC02178082

 MMsINC code: MMs00703497
Type: Neutral
Formula: C18H22BrNO2
SMILES:   Brc1cc(CNCCCCO)c(OCc2ccccc2)cc1
InChI:   InChI=1/C18H22BrNO2/c19-17-8-9-18(22-14-15-6-2-1-3-7-15)16(12-17)13-20-10-4-5-11-21/h1-3,6-9,12,20-21H,4-5,10-11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.283 g/mol  logS: -4.23505  SlogP: 4.423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992732  Sterimol/B1: 2.51541  Sterimol/B2: 3.33252  Sterimol/B3: 3.77344
  Sterimol/B4: 13.0321  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 637.567  Positive charged surface: 379.128  Negative charged surface: 258.439  Volume: 331.625
  Hydrophobic surface: 563.021  Hydrophilic surface: 74.546
 
 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


MMs00703498
CHEMBRIDGE-ZINC02178082