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ASINEX-ZINC00857471

 MMsINC code: MMs00195869
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1ccc(OCC(O)Cn2c3c(nc2CCC)cccc3)cc1
InChI:   InChI=1/C19H21BrN2O2/c1-2-5-19-21-17-6-3-4-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h3-4,6-11,15,23H,2,5,12-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -5.14044  SlogP: 4.45757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701615  Sterimol/B1: 2.14591  Sterimol/B2: 3.42284  Sterimol/B3: 4.19396
  Sterimol/B4: 10.24  Sterimol/L: 18.2444 
 
 Surface and Volume Properties
  Accessible surface: 634.558  Positive charged surface: 340.674  Negative charged surface: 293.884  Volume: 344.625
  Hydrophobic surface: 549.103  Hydrophilic surface: 85.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.