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PUBCHEM-ZINC06508773

 MMsINC code: MMs03776130
Type: Neutral
Formula: C24H18N3O+
SMILES:   Oc1ccc2c(cccc2)c1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C24H17N3O/c28-21-14-13-15-7-1-2-8-16(15)22(21)24-25-18-10-4-3-9-17(18)23-26-19-11-5-6-12-20(19)27(23)24/h1-14,24H,(H2,25,26,28)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.428 g/mol  logS: -7.46972  SlogP: 5.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197365  Sterimol/B1: 3.43821  Sterimol/B2: 3.71924  Sterimol/B3: 4.99283
  Sterimol/B4: 8.39113  Sterimol/L: 14.7321 
 
 Surface and Volume Properties
  Accessible surface: 570.894  Positive charged surface: 329.964  Negative charged surface: 232.59  Volume: 347.75
  Hydrophobic surface: 508.936  Hydrophilic surface: 61.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.