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CHEMBRIDGE-ZINC02836780

 MMsINC code: MMs00723041
Type: Neutral
Formula: C18H19BrN2O3
SMILES:   Brc1ccc(cc1)C(NOC(=O)COc1ccc(cc1)C(C)C)=N
InChI:   InChI=1/C18H19BrN2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(22)24-21-18(20)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H2,20,21)

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Potential Energy
Epot(MMFF94)=104.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.265 g/mol  logS: -6.69133  SlogP: 4.02467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148537  Sterimol/B1: 2.37417  Sterimol/B2: 3.50545  Sterimol/B3: 4.87506
  Sterimol/B4: 5.07811  Sterimol/L: 21.8953 
 
 Surface and Volume Properties
  Accessible surface: 655.006  Positive charged surface: 338.027  Negative charged surface: 316.978  Volume: 338.25
  Hydrophobic surface: 501.368  Hydrophilic surface: 153.638
 
 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.