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CHEMBRIDGE-ZINC05013692

 MMsINC code: MMs00826492
Type: Neutral
Formula: C18H19BrN2O4
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)c1cc(OCC)c(OCC)cc1)/N
InChI:   InChI=1/C18H19BrN2O4/c1-3-23-15-10-7-13(11-16(15)24-4-2)18(22)25-21-17(20)12-5-8-14(19)9-6-12/h5-11H,3-4H2,1-2H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.264 g/mol  logS: -5.7738  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600572  Sterimol/B1: 2.37722  Sterimol/B2: 2.3801  Sterimol/B3: 2.5586
  Sterimol/B4: 9.13664  Sterimol/L: 20.1509 
 
 Surface and Volume Properties
  Accessible surface: 670.778  Positive charged surface: 374.351  Negative charged surface: 296.427  Volume: 347
  Hydrophobic surface: 511.155  Hydrophilic surface: 159.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.