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PUBCHEM-ZINC03725771

 MMsINC code: MMs03058070
Type: Neutral
Formula: C21H27BrN2O2
SMILES:   Brc1ccc(cc1)C(N1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C21H27BrN2O2/c1-3-25-19-10-7-17(15-20(19)26-4-2)21(24-13-11-23-12-14-24)16-5-8-18(22)9-6-16/h5-10,15,21,23H,3-4,11-14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.363 g/mol  logS: -4.78558  SlogP: 4.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293907  Sterimol/B1: 2.76329  Sterimol/B2: 4.49527  Sterimol/B3: 6.44363
  Sterimol/B4: 8.45094  Sterimol/L: 14.5598 
 
 Surface and Volume Properties
  Accessible surface: 681.941  Positive charged surface: 459.637  Negative charged surface: 222.304  Volume: 382.625
  Hydrophobic surface: 591.954  Hydrophilic surface: 89.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03058071
PUBCHEM-ZINC03725771