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IBS-ZINC01824625

 MMsINC code: MMs01777522
Type: Neutral
Formula: C22H26NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)c1cc3OCOc3cc1)c2OC
InChI:   InChI=1/C22H26NO6/c1-23(2)7-6-14-9-19-21(29-12-28-19)22(25-3)20(14)15(23)10-16(24)13-4-5-17-18(8-13)27-11-26-17/h4-5,8-9,15-16,24H,6-7,10-12H2,1-3H3/q+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.451 g/mol  logS: -3.03753  SlogP: 3.14087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1281  Sterimol/B1: 2.58901  Sterimol/B2: 3.04648  Sterimol/B3: 5.22232
  Sterimol/B4: 8.32355  Sterimol/L: 15.898 
 
 Surface and Volume Properties
  Accessible surface: 596.024  Positive charged surface: 452.309  Negative charged surface: 143.715  Volume: 368.375
  Hydrophobic surface: 429.17  Hydrophilic surface: 166.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.