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IBS-ZINC01321438

 MMsINC code: MMs01767170
Type: Neutral
Formula: C22H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)Cc1ccccc1)c2OC
InChI:   InChI=1/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -3.1439  SlogP: 3.18664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369214  Sterimol/B1: 3.79789  Sterimol/B2: 3.88246  Sterimol/B3: 6.05613
  Sterimol/B4: 8.92359  Sterimol/L: 12.7654 
 
 Surface and Volume Properties
  Accessible surface: 584.296  Positive charged surface: 439.915  Negative charged surface: 144.38  Volume: 361.625
  Hydrophobic surface: 495.195  Hydrophilic surface: 89.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.