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PUBCHEM-ZINC03623814

 MMsINC code: MMs03025169
Type: Neutral
Formula: C21H24BrNO2
SMILES:   Brc1ccc(cc1)C(OCCN(CC)CC)c1oc2c(c1)cccc2
InChI:   InChI=1/C21H24BrNO2/c1-3-23(4-2)13-14-24-21(16-9-11-18(22)12-10-16)20-15-17-7-5-6-8-19(17)25-20/h5-12,15,21H,3-4,13-14H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.332 g/mol  logS: -6.50993  SlogP: 5.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231197  Sterimol/B1: 2.46079  Sterimol/B2: 4.15249  Sterimol/B3: 6.05497
  Sterimol/B4: 10.2388  Sterimol/L: 12.8847 
 
 Surface and Volume Properties
  Accessible surface: 668.029  Positive charged surface: 386.408  Negative charged surface: 275.63  Volume: 369.75
  Hydrophobic surface: 621.423  Hydrophilic surface: 46.606
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03025170
PUBCHEM-ZINC03623814