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PUBCHEM-ZINC03729989

 MMsINC code: MMs03060515
Type: Ionized
Formula: C26H31N2O3+
SMILES:   O(C)c1ccc(OC)cc1C([NH+]1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C26H30N2O3/c1-29-22-11-12-25(30-2)24(18-22)26(28-15-13-27-14-16-28)21-9-6-10-23(17-21)31-19-20-7-4-3-5-8-20/h3-12,17-18,26-27H,13-16,19H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -4.83466  SlogP: 3.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144979  Sterimol/B1: 3.17129  Sterimol/B2: 4.00423  Sterimol/B3: 6.45192
  Sterimol/B4: 8.88041  Sterimol/L: 19.1343 
 
 Surface and Volume Properties
  Accessible surface: 758.076  Positive charged surface: 568.403  Negative charged surface: 189.673  Volume: 435
  Hydrophobic surface: 699.262  Hydrophilic surface: 58.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03060514
PUBCHEM-ZINC03729989