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CHEMBRIDGE-ZINC01053444

 MMsINC code: MMs00653620
Type: Neutral
Formula: C25H21N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2cc(ccc2)C(=O)NCc2ccccc2)c1C
InChI:   InChI=1/C25H21N3O3/c1-17-22(23(28-31-17)19-11-6-3-7-12-19)25(30)27-21-14-8-13-20(15-21)24(29)26-16-18-9-4-2-5-10-18/h2-15H,16H2,1H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.62382  SlogP: 5.09872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058924  Sterimol/B1: 2.34161  Sterimol/B2: 3.66935  Sterimol/B3: 4.59897
  Sterimol/B4: 9.95578  Sterimol/L: 19.9882 
 
 Surface and Volume Properties
  Accessible surface: 714.632  Positive charged surface: 371.09  Negative charged surface: 343.542  Volume: 397.875
  Hydrophobic surface: 606.416  Hydrophilic surface: 108.216
 
 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: 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.