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CHEMBRIDGE-ZINC02853129

 MMsINC code: MMs00727200
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(cc1)C(NOC(=O)CCCOc1ccccc1)=N
InChI:   InChI=1/C17H17BrN2O3/c18-14-10-8-13(9-11-14)17(19)20-23-16(21)7-4-12-22-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2,(H2,19,20)

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Potential Energy
Epot(MMFF94)=88.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.27066  SlogP: 3.68147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393794  Sterimol/B1: 2.37402  Sterimol/B2: 2.37772  Sterimol/B3: 3.97649
  Sterimol/B4: 4.45725  Sterimol/L: 22.2541 
 
 Surface and Volume Properties
  Accessible surface: 636.054  Positive charged surface: 320.022  Negative charged surface: 316.031  Volume: 318.125
  Hydrophobic surface: 526.35  Hydrophilic surface: 109.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.