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IFLAB-ZINC02966355

 MMsINC code: MMs02004061
Type: Neutral
Formula: C22H27N2O4+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C22H27N2O4/c1-26-18-10-8-17(9-11-18)23-15-22(25,24-13-5-4-6-21(23)24)16-7-12-19(27-2)20(14-16)28-3/h7-12,14,25H,4-6,13,15H2,1-3H3/q+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -3.80097  SlogP: 3.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226804  Sterimol/B1: 2.13541  Sterimol/B2: 4.64768  Sterimol/B3: 5.13167
  Sterimol/B4: 8.61405  Sterimol/L: 16.7782 
 
 Surface and Volume Properties
  Accessible surface: 650.375  Positive charged surface: 515.727  Negative charged surface: 134.648  Volume: 377.5
  Hydrophobic surface: 579.373  Hydrophilic surface: 71.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.