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OTAVA-ZINC05297541

 MMsINC code: MMs02591929
Type: Neutral
Formula: C22H25BrN2O2
SMILES:   Brc1ccc(cc1)-c1c[nH]nc1-c1cc(CCCCCC)c(OC)cc1O
InChI:   InChI=1/C22H25BrN2O2/c1-3-4-5-6-7-16-12-18(20(26)13-21(16)27-2)22-19(14-24-25-22)15-8-10-17(23)11-9-15/h8-14,26H,3-7H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=83.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.358 g/mol  logS: -8.15787  SlogP: 6.34317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175292  Sterimol/B1: 3.82601  Sterimol/B2: 4.95585  Sterimol/B3: 7.20153
  Sterimol/B4: 7.69162  Sterimol/L: 16.2626 
 
 Surface and Volume Properties
  Accessible surface: 698.734  Positive charged surface: 445.693  Negative charged surface: 253.041  Volume: 391.25
  Hydrophobic surface: 550.899  Hydrophilic surface: 147.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.