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IBS-ZINC01280395

 MMsINC code: MMs01765927
Type: Neutral
Formula: C22H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)c1cc(ccc1O)C)c2OC
InChI:   InChI=1/C22H25NO5/c1-13-5-6-17(24)15(9-13)18(25)11-16-20-14(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19/h5-6,9-10,16H,7-8,11-12H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.40844  SlogP: 3.47999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276814  Sterimol/B1: 3.95568  Sterimol/B2: 5.79331  Sterimol/B3: 6.16716
  Sterimol/B4: 6.21941  Sterimol/L: 13.9234 
 
 Surface and Volume Properties
  Accessible surface: 601.556  Positive charged surface: 458.081  Negative charged surface: 143.475  Volume: 362.25
  Hydrophobic surface: 476.909  Hydrophilic surface: 124.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.