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IBS-ZINC06624513

 MMsINC code: MMs01958615
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(CC(C)C)C(O)=O)C2c1ccccc1
InChI:   InChI=1/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.87403  SlogP: 3.95567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137127  Sterimol/B1: 3.27572  Sterimol/B2: 3.41545  Sterimol/B3: 5.55645
  Sterimol/B4: 9.37835  Sterimol/L: 15.9567 
 
 Surface and Volume Properties
  Accessible surface: 704.079  Positive charged surface: 516.743  Negative charged surface: 187.335  Volume: 413.75
  Hydrophobic surface: 552.038  Hydrophilic surface: 152.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01958616
IBS-ZINC06624513