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ENAMINE-ZINC03513388

MMsINC code: MMs01484440

Type: Neutral
Formula: C24H24N2O5
SMILES:   Oc1cc2c(cc1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O)cccc2
InChI:   InChI=1/C24H24N2O5/c1-3-16-8-6-7-11-20(16)25-22(28)14-26(2)23(29)15-31-24(30)19-12-17-9-4-5-10-18(17)13-21(19)27/h4-13,27H,3,14-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -6.02124  SlogP: 3.36167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671516  Sterimol/B1: 2.48815  Sterimol/B2: 4.58159  Sterimol/B3: 7.21829
  Sterimol/B4: 7.22881  Sterimol/L: 19.6586 
 
 Surface and Volume Properties
  Accessible surface: 734.247  Positive charged surface: 455.107  Negative charged surface: 268.067  Volume: 401.125
  Hydrophobic surface: 579.934  Hydrophilic surface: 154.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.