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ENAMINE-ZINC03508670

 MMsINC code: MMs01481401
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C23H22N2O5/c1-2-13-25-21(27)18-11-10-17(14-19(18)22(25)28)23(29)30-15-20(26)24-12-6-9-16-7-4-3-5-8-16/h2-5,7-8,10-11,14H,1,6,9,12-13,15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.0164  SlogP: 2.37437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179175  Sterimol/B1: 2.53156  Sterimol/B2: 2.65977  Sterimol/B3: 4.63532
  Sterimol/B4: 5.56109  Sterimol/L: 25.3774 
 
 Surface and Volume Properties
  Accessible surface: 736.675  Positive charged surface: 437.46  Negative charged surface: 299.215  Volume: 388.25
  Hydrophobic surface: 511.204  Hydrophilic surface: 225.471
 
 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.