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ASINEX-ZINC00931217

 MMsINC code: MMs00224741
Type: Neutral
Formula: C26H22N4O5
SMILES:   o1cccc1C(N(C(=O)c1nccnc1)c1cc(ccc1)C(OC)=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C26H22N4O5/c1-34-26(33)19-9-5-10-20(15-19)30(25(32)21-17-27-12-13-28-21)23(22-11-6-14-35-22)24(31)29-16-18-7-3-2-4-8-18/h2-15,17,23H,16H2,1H3,(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.485 g/mol  logS: -4.72719  SlogP: 3.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159017  Sterimol/B1: 2.25768  Sterimol/B2: 5.205  Sterimol/B3: 5.92366
  Sterimol/B4: 10.8884  Sterimol/L: 18.3164 
 
 Surface and Volume Properties
  Accessible surface: 765.048  Positive charged surface: 507.166  Negative charged surface: 257.882  Volume: 434.875
  Hydrophobic surface: 661.567  Hydrophilic surface: 103.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.