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IBS-ZINC01280141

 MMsINC code: MMs01765881
Type: Neutral
Formula: C22H30NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C1CCC(=CC1)C)c2OC
InChI:   InChI=1/C22H30NO4/c1-14-5-7-15(8-6-14)18(24)12-17-20-16(9-10-23(17,2)3)11-19-21(22(20)25-4)27-13-26-19/h5,11,15,17H,6-10,12-13H2,1-4H3/q+1/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.485 g/mol  logS: -2.54917  SlogP: 3.89857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214001  Sterimol/B1: 3.53895  Sterimol/B2: 5.80213  Sterimol/B3: 6.2561
  Sterimol/B4: 6.54399  Sterimol/L: 14.0372 
 
 Surface and Volume Properties
  Accessible surface: 589.869  Positive charged surface: 475.635  Negative charged surface: 114.234  Volume: 366.5
  Hydrophobic surface: 488.22  Hydrophilic surface: 101.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.