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PUBCHEM-ZINC06883561

 MMsINC code: MMs03887694
Type: Neutral
Formula: C18H22BrNO
SMILES:   Brc1cc(CNCC(C)C)c(OCc2ccccc2)cc1
InChI:   InChI=1/C18H22BrNO/c1-14(2)11-20-12-16-10-17(19)8-9-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.284 g/mol  logS: -4.7648  SlogP: 5.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142043  Sterimol/B1: 2.47397  Sterimol/B2: 3.48213  Sterimol/B3: 3.67388
  Sterimol/B4: 11.396  Sterimol/L: 12.6515 
 
 Surface and Volume Properties
  Accessible surface: 590.928  Positive charged surface: 346.943  Negative charged surface: 243.985  Volume: 322.625
  Hydrophobic surface: 534.959  Hydrophilic surface: 55.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03887695
PUBCHEM-ZINC06883561