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ENAMINE-ZINC03250994

 MMsINC code: MMs01330650
Type: Neutral
Formula: C20H13BrN2O3
SMILES:   Brc1cc(C(=O)C=2C=C(C#N)C(=O)N(C=2)c2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C20H13BrN2O3/c1-12-3-2-4-16(7-12)23-11-14(8-13(10-22)20(23)26)19(25)17-9-15(21)5-6-18(17)24/h2-9,11,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.239 g/mol  logS: -6.10637  SlogP: 4.0265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0915063  Sterimol/B1: 2.60064  Sterimol/B2: 4.18754  Sterimol/B3: 4.8415
  Sterimol/B4: 7.76067  Sterimol/L: 16.4982 
 
 Surface and Volume Properties
  Accessible surface: 625.076  Positive charged surface: 274.057  Negative charged surface: 351.02  Volume: 337.375
  Hydrophobic surface: 443.46  Hydrophilic surface: 181.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.