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PUBCHEM-ZINC02585016

 MMsINC code: MMs02904916
Type: Neutral
Formula: C22H17BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H17BrN2O3/c1-15-4-2-6-18(12-15)22(27)28-20-10-8-16(9-11-20)14-24-25-21(26)17-5-3-7-19(23)13-17/h2-14H,1H3,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.293 g/mol  logS: -7.21652  SlogP: 4.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299201  Sterimol/B1: 2.40741  Sterimol/B2: 4.30358  Sterimol/B3: 4.72541
  Sterimol/B4: 5.78799  Sterimol/L: 22.8094 
 
 Surface and Volume Properties
  Accessible surface: 702.577  Positive charged surface: 340.079  Negative charged surface: 362.498  Volume: 378
  Hydrophobic surface: 598.009  Hydrophilic surface: 104.568
 
 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.