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PUBCHEM-ZINC05115424

 MMsINC code: MMs03203410
Type: Ionized
Formula: C26H28N3O2+
SMILES:   Oc1c2c(ncc1Cc1cc(C[NH+]3CCN(CC3)C)c(O)cc1)cc1c(c2)cccc1
InChI:   InChI=1/C26H27N3O2/c1-28-8-10-29(11-9-28)17-22-13-18(6-7-25(22)30)12-21-16-27-24-15-20-5-3-2-4-19(20)14-23(24)26(21)31/h2-7,13-16,30H,8-12,17H2,1H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -4.82412  SlogP: 2.98667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706164  Sterimol/B1: 3.45575  Sterimol/B2: 4.01675  Sterimol/B3: 4.82382
  Sterimol/B4: 6.32646  Sterimol/L: 20.9118 
 
 Surface and Volume Properties
  Accessible surface: 708.154  Positive charged surface: 522.996  Negative charged surface: 170.544  Volume: 412.5
  Hydrophobic surface: 608.713  Hydrophilic surface: 99.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03203409
PUBCHEM-ZINC05115424