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PUBCHEM-ZINC03702275

 MMsINC code: MMs03049271
Type: Ionized
Formula: C26H30NO2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C26H29NO2/c1-19(2)17-28-23-10-8-21(9-11-23)26-25-13-12-24(16-22(25)14-15-27-26)29-18-20-6-4-3-5-7-20/h3-13,16,19,26-27H,14-15,17-18H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.531 g/mol  logS: -5.65217  SlogP: 4.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629832  Sterimol/B1: 2.51997  Sterimol/B2: 2.78765  Sterimol/B3: 5.12583
  Sterimol/B4: 9.68395  Sterimol/L: 20.6876 
 
 Surface and Volume Properties
  Accessible surface: 739.179  Positive charged surface: 509.131  Negative charged surface: 230.048  Volume: 413.125
  Hydrophobic surface: 656.55  Hydrophilic surface: 82.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03049270
PUBCHEM-ZINC03702275