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CHEMBRIDGE-ZINC04590024

 MMsINC code: MMs00772221
Type: Neutral
Formula: C24H19N5O2
SMILES:   O=C(N/C(=N/C(=O)c1ccccc1)/Nc1nc(c2c(n1)cccc2)C)c1ccccc1
InChI:   InChI=1/C24H19N5O2/c1-16-19-14-8-9-15-20(19)26-23(25-16)29-24(27-21(30)17-10-4-2-5-11-17)28-22(31)18-12-6-3-7-13-18/h2-15H,1H3,(H2,25,26,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -7.49805  SlogP: 3.97652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033679  Sterimol/B1: 2.36048  Sterimol/B2: 3.37313  Sterimol/B3: 3.49155
  Sterimol/B4: 11.2925  Sterimol/L: 17.9585 
 
 Surface and Volume Properties
  Accessible surface: 663.793  Positive charged surface: 373.796  Negative charged surface: 284.866  Volume: 383.5
  Hydrophobic surface: 554.671  Hydrophilic surface: 109.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.