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PUBCHEM-ZINC01456629

 MMsINC code: MMs02807711
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.411 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: 0.0273507  Sterimol/B1: 3.09741  Sterimol/B2: 3.19193  Sterimol/B3: 3.32496
  Sterimol/B4: 4.0419  Sterimol/L: 22.4134 
 
 Surface and Volume Properties
  Accessible surface: 667.426  Positive charged surface: 369.542  Negative charged surface: 276.627  Volume: 365
  Hydrophobic surface: 526.92  Hydrophilic surface: 140.506
 
 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.