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NCID-ZINC04521651

 MMsINC code: MMs02388966
Type: Neutral
Formula: C25H21N3O3
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccccc1O)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,29-30H,1-2H3,(H,26,31)/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -7.03604  SlogP: 6.53554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141174  Sterimol/B1: 2.86119  Sterimol/B2: 3.3029  Sterimol/B3: 3.65506
  Sterimol/B4: 10.2089  Sterimol/L: 19.3672 
 
 Surface and Volume Properties
  Accessible surface: 703.672  Positive charged surface: 397.731  Negative charged surface: 295.709  Volume: 395.375
  Hydrophobic surface: 613.319  Hydrophilic surface: 90.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.