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PUBCHEM-ZINC02019398

 MMsINC code: MMs02855023
Type: Neutral
Formula: C18H22BrNO
SMILES:   Brc1ccc(cc1)C(OCCN(C)C)(C)c1ccccc1
InChI:   InChI=1/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.284 g/mol  logS: -4.58447  SlogP: 4.6023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224563  Sterimol/B1: 1.9801  Sterimol/B2: 5.97104  Sterimol/B3: 6.06958
  Sterimol/B4: 6.19442  Sterimol/L: 13.9486 
 
 Surface and Volume Properties
  Accessible surface: 561.809  Positive charged surface: 338.072  Negative charged surface: 223.737  Volume: 320.75
  Hydrophobic surface: 547.336  Hydrophilic surface: 14.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02855024
PUBCHEM-ZINC02019398