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PUBCHEM-ZINC00711952

 MMsINC code: MMs02732147
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(C)C)cc1
InChI:   InChI=1/C17H17BrN2O2/c1-12(2)22-16-8-6-13(7-9-16)11-19-20-17(21)14-4-3-5-15(18)10-14/h3-12H,1-2H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -5.33334  SlogP: 4.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012351  Sterimol/B1: 2.2088  Sterimol/B2: 4.28364  Sterimol/B3: 4.52783
  Sterimol/B4: 4.84466  Sterimol/L: 19.7254 
 
 Surface and Volume Properties
  Accessible surface: 604.129  Positive charged surface: 309.578  Negative charged surface: 294.551  Volume: 312
  Hydrophobic surface: 480.084  Hydrophilic surface: 124.045
 
 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.