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PUBCHEM-ZINC05580658

 MMsINC code: MMs03313288
Type: Neutral
Formula: C24H20N4O3
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C24H20N4O3/c1-31-19-13-15(11-12-18(19)29)22-20(23-25-16-9-5-6-10-17(16)26-23)21(27-24(30)28-22)14-7-3-2-4-8-14/h2-13,22,29H,1H3,(H,25,26)(H2,27,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.57778  SlogP: 4.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20905  Sterimol/B1: 2.89952  Sterimol/B2: 5.16662  Sterimol/B3: 5.78799
  Sterimol/B4: 8.40297  Sterimol/L: 14.5426 
 
 Surface and Volume Properties
  Accessible surface: 642.575  Positive charged surface: 405.364  Negative charged surface: 237.212  Volume: 382.25
  Hydrophobic surface: 472.297  Hydrophilic surface: 170.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.