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PUBCHEM-ZINC05353379

 MMsINC code: MMs03246107
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(N\N=C\c1ccc(cc1)CC)c1[nH]nc(c1)-c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C24H24N6O/c1-4-18-10-12-19(13-11-18)15-25-28-24(31)22-14-21(26-27-22)23-16(2)29-30(17(23)3)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,26,27)(H,28,31)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -6.29212  SlogP: 4.20551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224679  Sterimol/B1: 2.23537  Sterimol/B2: 4.07606  Sterimol/B3: 4.97405
  Sterimol/B4: 5.25933  Sterimol/L: 25.1966 
 
 Surface and Volume Properties
  Accessible surface: 749.3  Positive charged surface: 440.599  Negative charged surface: 305.704  Volume: 409.75
  Hydrophobic surface: 571.038  Hydrophilic surface: 178.262
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.