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CHEMDIV-ZINC06769924

 MMsINC code: MMs01018755
Type: Neutral
Formula: C20H19BrN2O3
SMILES:   Brc1ccc(NC(=O)c2c3c(CN(CC4OCCC4)C3=O)ccc2)cc1
InChI:   InChI=1/C20H19BrN2O3/c21-14-6-8-15(9-7-14)22-19(24)17-5-1-3-13-11-23(20(25)18(13)17)12-16-4-2-10-26-16/h1,3,5-9,16H,2,4,10-12H2,(H,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=101.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.287 g/mol  logS: -5.30282  SlogP: 4.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419566  Sterimol/B1: 2.41941  Sterimol/B2: 2.95591  Sterimol/B3: 4.0256
  Sterimol/B4: 10.5083  Sterimol/L: 16.6988 
 
 Surface and Volume Properties
  Accessible surface: 634.384  Positive charged surface: 379.412  Negative charged surface: 254.972  Volume: 350.25
  Hydrophobic surface: 574.034  Hydrophilic surface: 60.35
 
 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.