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PUBCHEM-ZINC03689834

 MMsINC code: MMs03043286
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C26H26N2O2/c27-13-5-4-8-21-22-16-19(18-6-2-1-3-7-18)9-11-23(22)28-26(21)20-10-12-24-25(17-20)30-15-14-29-24/h1-3,6-7,9-12,16-17,28H,4-5,8,13-15,27H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -6.85148  SlogP: 4.83767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764428  Sterimol/B1: 3.4828  Sterimol/B2: 4.7571  Sterimol/B3: 5.76452
  Sterimol/B4: 7.60122  Sterimol/L: 19.9391 
 
 Surface and Volume Properties
  Accessible surface: 734.24  Positive charged surface: 518.538  Negative charged surface: 206.678  Volume: 407.75
  Hydrophobic surface: 608.909  Hydrophilic surface: 125.331
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03043285
PUBCHEM-ZINC03689834