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PUBCHEM-ZINC03832625

 MMsINC code: MMs03077424
Type: Neutral
Formula: C24H20N6O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)-c1[nH]c2cc(NC(=O)C)ccc2
n1)C
InChI:   InChI=1/C24H20N6O2/c1-13(31)25-17-6-3-15(4-7-17)23-27-19-9-5-16(11-21(19)29-23)24-28-20-10-8-18(26-14(2)32)12-22(20)30-24/h3-12H,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.464 g/mol  logS: -8.0145  SlogP: 4.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00358206  Sterimol/B1: 2.5385  Sterimol/B2: 2.68694  Sterimol/B3: 3.72598
  Sterimol/B4: 5.73764  Sterimol/L: 26.0444 
 
 Surface and Volume Properties
  Accessible surface: 731.574  Positive charged surface: 435.822  Negative charged surface: 295.752  Volume: 395.125
  Hydrophobic surface: 558.489  Hydrophilic surface: 173.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.