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PUBCHEM-ZINC01456628

 MMsINC code: MMs02807710
Type: Neutral
Formula: C24H18N4O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc1c(c2)cccc1)c1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C24H18N4O2/c29-21(23-25-17-9-13-5-1-2-6-14(13)10-18(17)26-23)22(30)24-27-19-11-15-7-3-4-8-16(15)12-20(19)28-24/h1-12,21-22,29-30H,(H,25,26)(H,27,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.434 g/mol  logS: -6.98006  SlogP: 4.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294366  Sterimol/B1: 2.91151  Sterimol/B2: 3.05994  Sterimol/B3: 3.3626
  Sterimol/B4: 4.14709  Sterimol/L: 22.2737 
 
 Surface and Volume Properties
  Accessible surface: 664.266  Positive charged surface: 356.929  Negative charged surface: 285.481  Volume: 365.5
  Hydrophobic surface: 526.478  Hydrophilic surface: 137.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.