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PUBCHEM-ZINC06191118

MMsINC code: MMs03591345

Type: Neutral
Formula: C20H16N3O+
SMILES:   Oc1cc(ccc1)C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C20H15N3O/c24-14-7-5-6-13(12-14)19-21-16-9-2-1-8-15(16)20-22-17-10-3-4-11-18(17)23(19)20/h1-12,19H,(H2,21,22,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.368 g/mol  logS: -5.59184  SlogP: 3.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170715  Sterimol/B1: 3.09449  Sterimol/B2: 3.34998  Sterimol/B3: 4.51125
  Sterimol/B4: 8.58559  Sterimol/L: 13.6206 
 
 Surface and Volume Properties
  Accessible surface: 532.461  Positive charged surface: 320.03  Negative charged surface: 212.43  Volume: 302
  Hydrophobic surface: 414.606  Hydrophilic surface: 117.855
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.