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CHEMSTAR-ZINC02303475

 MMsINC code: MMs01080905
Type: Neutral
Formula: C28H22BrN3O3
SMILES:   Brc1ccc(cc1)Cn1c2c(cccc2)c(\C=C\2/C(=O)N(c3ccc(cc3)C)C(=O)NC
/2=O)c1C
InChI:   InChI=1/C28H22BrN3O3/c1-17-7-13-21(14-8-17)32-27(34)24(26(33)30-28(32)35)15-23-18(2)31(25-6-4-3-5-22(23)25)16-19-9-11-20(29)12-10-19/h3-15H,16H2,1-2H3,(H,30,33,35)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.406 g/mol  logS: -8.35848  SlogP: 6.00174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053425  Sterimol/B1: 3.95969  Sterimol/B2: 4.3028  Sterimol/B3: 4.47861
  Sterimol/B4: 7.33143  Sterimol/L: 21.522 
 
 Surface and Volume Properties
  Accessible surface: 758.095  Positive charged surface: 379.651  Negative charged surface: 375.292  Volume: 457
  Hydrophobic surface: 629.863  Hydrophilic surface: 128.232
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.