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ENAMINE-ZINC03303566

 MMsINC code: MMs01359853
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1Nc2c(C=C1\C=C\C(OCC(=O)c1cc(n(CCOC)c1C)C)=O)cccc2
InChI:   InChI=1/C23H24N2O5/c1-15-12-19(16(2)25(15)10-11-29-3)21(26)14-30-22(27)9-8-18-13-17-6-4-5-7-20(17)24-23(18)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.34467  SlogP: 3.33554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155915  Sterimol/B1: 2.36313  Sterimol/B2: 2.88068  Sterimol/B3: 4.21621
  Sterimol/B4: 6.78995  Sterimol/L: 24.6034 
 
 Surface and Volume Properties
  Accessible surface: 727.638  Positive charged surface: 459.482  Negative charged surface: 268.157  Volume: 393.125
  Hydrophobic surface: 576.801  Hydrophilic surface: 150.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.