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PUBCHEM-ZINC02513486

 MMsINC code: MMs02891365
Type: Neutral
Formula: C21H16BrClN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cc(OCc2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C21H16BrClN2O2/c22-18-5-2-4-17(12-18)21(26)25-24-13-16-3-1-6-20(11-16)27-14-15-7-9-19(23)10-8-15/h1-13H,14H2,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=103.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.728 g/mol  logS: -7.18111  SlogP: 5.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179329  Sterimol/B1: 2.56423  Sterimol/B2: 3.61739  Sterimol/B3: 3.61985
  Sterimol/B4: 8.98244  Sterimol/L: 22.4814 
 
 Surface and Volume Properties
  Accessible surface: 700.947  Positive charged surface: 302.05  Negative charged surface: 398.897  Volume: 373.875
  Hydrophobic surface: 618.103  Hydrophilic surface: 82.844
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.