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CHEMBRIDGE-ZINC04978108

 MMsINC code: MMs00816922
Type: Neutral
Formula: C19H21BrN2O3
SMILES:   Brc1cc(ccc1OCC(O\N=C(\N)/c1ccc(cc1)C)=O)C(C)C
InChI:   InChI=1/C19H21BrN2O3/c1-12(2)15-8-9-17(16(20)10-15)24-11-18(23)25-22-19(21)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.292 g/mol  logS: -7.07372  SlogP: 4.12342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129715  Sterimol/B1: 3.62086  Sterimol/B2: 3.62778  Sterimol/B3: 4.27688
  Sterimol/B4: 5.53615  Sterimol/L: 21.6855 
 
 Surface and Volume Properties
  Accessible surface: 676.952  Positive charged surface: 377.501  Negative charged surface: 299.45  Volume: 359
  Hydrophobic surface: 526.148  Hydrophilic surface: 150.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.