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PUBCHEM-ZINC05859552

 MMsINC code: MMs03421481
Type: Neutral
Formula: C24H32N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC(C)C
InChI:   InChI=1/C24H31N3O4/c1-16(2)15-27-19-10-7-6-9-18(19)26-22(27)11-8-12-25-24(28)17-13-20(29-3)23(31-5)21(14-17)30-4/h6-7,9-10,13-14,16H,8,11-12,15H2,1-5H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -4.56518  SlogP: 3.76617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601283  Sterimol/B1: 2.56147  Sterimol/B2: 3.66357  Sterimol/B3: 4.78497
  Sterimol/B4: 8.39813  Sterimol/L: 19.7273 
 
 Surface and Volume Properties
  Accessible surface: 761.727  Positive charged surface: 585.376  Negative charged surface: 176.351  Volume: 427.75
  Hydrophobic surface: 620.422  Hydrophilic surface: 141.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.