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PUBCHEM-ZINC06248051

 MMsINC code: MMs03637706
Type: Ionized
Formula: C28H28N3O+
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C28H27N3O/c1-32-26-15-14-24-22(11-7-17-30-24)27(26)28-21(10-5-6-16-29)23-18-20(12-13-25(23)31-28)19-8-3-2-4-9-19/h2-4,7-9,11-15,17-18,31H,5-6,10,16,29H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -7.2408  SlogP: 5.62327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212066  Sterimol/B1: 2.2225  Sterimol/B2: 5.5861  Sterimol/B3: 7.64715
  Sterimol/B4: 8.93695  Sterimol/L: 18.0027 
 
 Surface and Volume Properties
  Accessible surface: 756.143  Positive charged surface: 538.388  Negative charged surface: 207.381  Volume: 437.125
  Hydrophobic surface: 632.101  Hydrophilic surface: 124.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03637705
PUBCHEM-ZINC06248051