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CHEMBLOCK-ZINC04728052

 MMsINC code: MMs00575027
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1c(n(nc1C)CC(O)COc1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C20H21BrN2O2/c1-14-20(21)15(2)23(22-14)12-18(24)13-25-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-11,18,24H,12-13H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=96.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -5.50066  SlogP: 4.63574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430212  Sterimol/B1: 2.17809  Sterimol/B2: 2.73476  Sterimol/B3: 4.98485
  Sterimol/B4: 5.15963  Sterimol/L: 20.9327 
 
 Surface and Volume Properties
  Accessible surface: 650.81  Positive charged surface: 335.858  Negative charged surface: 304.172  Volume: 356.5
  Hydrophobic surface: 587.724  Hydrophilic surface: 63.086
 
 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.