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CHEMBLOCK-ZINC00059913

 MMsINC code: MMs00491774
Type: Neutral
Formula: C21H18N2O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C21H18N2O3/c1-26-21(25)17-11-9-15(10-12-17)14-22-23-20(24)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12,14H,13H2,1H3,(H,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.85923  SlogP: 3.31917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670713  Sterimol/B1: 2.47833  Sterimol/B2: 4.2385  Sterimol/B3: 5.49714
  Sterimol/B4: 6.71597  Sterimol/L: 18.8334 
 
 Surface and Volume Properties
  Accessible surface: 641.777  Positive charged surface: 396.882  Negative charged surface: 236.576  Volume: 336.5
  Hydrophobic surface: 528.617  Hydrophilic surface: 113.16
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.