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PUBCHEM-ZINC01854349

 MMsINC code: MMs02827532
Type: Ionized
Formula: C24H29N2O5+
SMILES:   o1c2c(cc1)c(OC)c(NC(=O)c1ccccc1)c(OCC[NH+]1CCCCC1)c2OC
InChI:   InChI=1/C24H28N2O5/c1-28-20-18-11-15-30-21(18)23(29-2)22(31-16-14-26-12-7-4-8-13-26)19(20)25-24(27)17-9-5-3-6-10-17/h3,5-6,9-11,15H,4,7-8,12-14,16H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -5.57899  SlogP: 3.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985068  Sterimol/B1: 3.54037  Sterimol/B2: 3.83339  Sterimol/B3: 4.22138
  Sterimol/B4: 8.31211  Sterimol/L: 16.8583 
 
 Surface and Volume Properties
  Accessible surface: 679.573  Positive charged surface: 490.956  Negative charged surface: 184.76  Volume: 417.125
  Hydrophobic surface: 623.781  Hydrophilic surface: 55.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02827531
PUBCHEM-ZINC01854349