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PUBCHEM-ZINC03766858

 MMsINC code: MMs03075067
Type: Neutral
Formula: C26H23BrN4O2
SMILES:   Brc1ccccc1C(=O)N\C(=C/c1c2c(ccc1)cccc2)\C(=O)NCCCn1ccnc1
InChI:   InChI=1/C26H23BrN4O2/c27-23-12-4-3-11-22(23)25(32)30-24(26(33)29-13-6-15-31-16-14-28-18-31)17-20-9-5-8-19-7-1-2-10-21(19)20/h1-5,7-12,14,16-18H,6,13,15H2,(H,29,33)(H,30,32)/b24-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.4 g/mol  logS: -7.50546  SlogP: 5.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391064  Sterimol/B1: 2.55982  Sterimol/B2: 3.32568  Sterimol/B3: 4.42018
  Sterimol/B4: 12.6137  Sterimol/L: 19.2334 
 
 Surface and Volume Properties
  Accessible surface: 761.863  Positive charged surface: 427.388  Negative charged surface: 324.783  Volume: 443
  Hydrophobic surface: 675.885  Hydrophilic surface: 85.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.