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ENAMINE-ZINC03536344

 MMsINC code: MMs01496282
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C24H26N2O4/c1-15(2)16(3)25-23(27)14-30-24(28)20-13-22(17-9-11-18(29-4)12-10-17)26-21-8-6-5-7-19(20)21/h5-13,15-16H,14H2,1-4H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -6.03124  SlogP: 4.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319697  Sterimol/B1: 3.6175  Sterimol/B2: 3.97758  Sterimol/B3: 7.0011
  Sterimol/B4: 9.29116  Sterimol/L: 18.1189 
 
 Surface and Volume Properties
  Accessible surface: 722.117  Positive charged surface: 462.662  Negative charged surface: 249.972  Volume: 399.875
  Hydrophobic surface: 565.294  Hydrophilic surface: 156.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.