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PUBCHEM-ZINC01854349

 MMsINC code: MMs02827531
Type: Neutral
Formula: C24H28N2O5
SMILES:   o1c2c(cc1)c(OC)c(NC(=O)c1ccccc1)c(OCCN1CCCCC1)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.60338  SlogP: 4.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857193  Sterimol/B1: 2.13698  Sterimol/B2: 5.03841  Sterimol/B3: 6.33494
  Sterimol/B4: 9.05828  Sterimol/L: 15.5254 
 
 Surface and Volume Properties
  Accessible surface: 688.116  Positive charged surface: 489.352  Negative charged surface: 194.426  Volume: 410.125
  Hydrophobic surface: 640.981  Hydrophilic surface: 47.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02827532
PUBCHEM-ZINC01854349