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PUBCHEM-ZINC03679111

 MMsINC code: MMs03040422
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C24H28N2O4/c1-24(2,3)16-12-19(29-4)15(11-20(16)30-5)22-21-14(10-18(26-22)23(27)28)13-8-6-7-9-17(13)25-21/h6-9,11-12,18,22,25-26H,10H2,1-5H3,(H,27,28)/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.3227  SlogP: 4.26637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18363  Sterimol/B1: 4.54524  Sterimol/B2: 4.64332  Sterimol/B3: 4.68492
  Sterimol/B4: 7.91315  Sterimol/L: 15.3344 
 
 Surface and Volume Properties
  Accessible surface: 675.921  Positive charged surface: 468.941  Negative charged surface: 201.799  Volume: 398.875
  Hydrophobic surface: 513.885  Hydrophilic surface: 162.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.