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ENAMINE-ZINC04469819

 MMsINC code: MMs01539900
Type: Neutral
Formula: C25H24N2O4
SMILES:   Oc1ccc(cc1)\C=C\1/CCc2c/1nc1c(cccc1)c2C(OCC(=O)NC(C)C)=O
InChI:   InChI=1/C25H24N2O4/c1-15(2)26-22(29)14-31-25(30)23-19-5-3-4-6-21(19)27-24-17(9-12-20(23)24)13-16-7-10-18(28)11-8-16/h3-8,10-11,13,15,28H,9,12,14H2,1-2H3,(H,26,29)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.29577  SlogP: 4.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376565  Sterimol/B1: 2.91045  Sterimol/B2: 4.00631  Sterimol/B3: 4.55046
  Sterimol/B4: 9.76546  Sterimol/L: 20.0164 
 
 Surface and Volume Properties
  Accessible surface: 731.65  Positive charged surface: 443.269  Negative charged surface: 283.381  Volume: 402.5
  Hydrophobic surface: 538.651  Hydrophilic surface: 192.999
 
 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.