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PUBCHEM-ZINC01102974

 MMsINC code: MMs02770593
Type: Neutral
Formula: C19H21BrN2O3
SMILES:   Brc1cc(\C=N\c2ccc(N3CCOCC3)cc2)c(OC)cc1OC
InChI:   InChI=1/C19H21BrN2O3/c1-23-18-12-19(24-2)17(20)11-14(18)13-21-15-3-5-16(6-4-15)22-7-9-25-10-8-22/h3-6,11-13H,7-10H2,1-2H3/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.292 g/mol  logS: -4.71966  SlogP: 4.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187769  Sterimol/B1: 2.32558  Sterimol/B2: 2.44915  Sterimol/B3: 3.52055
  Sterimol/B4: 8.44693  Sterimol/L: 19.3749 
 
 Surface and Volume Properties
  Accessible surface: 645.529  Positive charged surface: 457.794  Negative charged surface: 187.735  Volume: 349.75
  Hydrophobic surface: 601.53  Hydrophilic surface: 43.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.