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IBS-ZINC01280196

 MMsINC code: MMs01765893
Type: Neutral
Formula: C22H28NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)c1ccc(OC)cc1)c2OC
InChI:   InChI=1/C22H28NO5/c1-23(2)10-9-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-5-7-16(25-3)8-6-14/h5-8,11,17-18,24H,9-10,12-13H2,1-4H3/q+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.13281  SlogP: 3.42077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115663  Sterimol/B1: 2.15321  Sterimol/B2: 3.47138  Sterimol/B3: 5.51821
  Sterimol/B4: 8.92506  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 601.058  Positive charged surface: 463.152  Negative charged surface: 137.905  Volume: 369.625
  Hydrophobic surface: 482.72  Hydrophilic surface: 118.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.