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PUBCHEM-ZINC05732684

 MMsINC code: MMs03363942
Type: Ionized
Formula: C25H28NO5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH+](CC(O)c2c1ccc(O)c2)Cc1ccccc1
InChI:   InChI=1/C25H27NO5/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16/h4-13,21,24,27-28H,14-15H2,1-3H3/p+1/t21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.501 g/mol  logS: -4.47679  SlogP: 3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395993  Sterimol/B1: 1.969  Sterimol/B2: 3.52001  Sterimol/B3: 9.21865
  Sterimol/B4: 10.1695  Sterimol/L: 13.824 
 
 Surface and Volume Properties
  Accessible surface: 691.931  Positive charged surface: 521.92  Negative charged surface: 170.011  Volume: 415.75
  Hydrophobic surface: 583.225  Hydrophilic surface: 108.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03363941
PUBCHEM-ZINC05732684