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PUBCHEM-ZINC06181136

 MMsINC code: MMs03584706
Type: Neutral
Formula: C23H22N3O3+
SMILES:   O(C)c1cc(OC)c(OC)cc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C23H21N3O3/c1-27-19-13-21(29-3)20(28-2)12-15(19)23-24-16-9-5-4-8-14(16)22-25-17-10-6-7-11-18(17)26(22)23/h4-13,23H,1-3H3,(H,24,25)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -6.10493  SlogP: 4.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169525  Sterimol/B1: 2.83261  Sterimol/B2: 3.44634  Sterimol/B3: 4.99523
  Sterimol/B4: 9.93053  Sterimol/L: 13.2905 
 
 Surface and Volume Properties
  Accessible surface: 601.859  Positive charged surface: 452.905  Negative charged surface: 148.954  Volume: 372.375
  Hydrophobic surface: 516.355  Hydrophilic surface: 85.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.