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CHEMBLOCK-ZINC03168421

 MMsINC code: MMs00537437
Type: Neutral
Formula: C26H20N2O3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C26H20N2O3/c1-18-6-4-9-21(16-18)25(29)28-27-17-19-12-14-22(15-13-19)31-26(30)24-11-5-8-20-7-2-3-10-23(20)24/h2-17H,1H3,(H,28,29)/b27-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -8.00401  SlogP: 5.13132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344609  Sterimol/B1: 2.48004  Sterimol/B2: 4.4136  Sterimol/B3: 5.4432
  Sterimol/B4: 6.15576  Sterimol/L: 23.659 
 
 Surface and Volume Properties
  Accessible surface: 720.243  Positive charged surface: 393.215  Negative charged surface: 317.188  Volume: 397.125
  Hydrophobic surface: 624.486  Hydrophilic surface: 95.757
 
 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.