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PUBCHEM-ZINC05977170

MMsINC code: MMs03472596

Type: Neutral
Formula: C24H22N2O4
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3ccc(OC(C)C)cc3)cc1)cc(OC)cc2
InChI:   InChI=1/C24H22N2O4/c1-15(2)29-19-10-6-16(7-11-19)23(27)25-18-8-4-17(5-9-18)24-26-21-14-20(28-3)12-13-22(21)30-24/h4-15H,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -7.42572  SlogP: 5.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850424  Sterimol/B1: 2.27683  Sterimol/B2: 2.60293  Sterimol/B3: 4.05988
  Sterimol/B4: 5.67475  Sterimol/L: 25.2241 
 
 Surface and Volume Properties
  Accessible surface: 716.295  Positive charged surface: 448.943  Negative charged surface: 267.353  Volume: 385.375
  Hydrophobic surface: 582.725  Hydrophilic surface: 133.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.