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ENAMINE-ZINC04829317

 MMsINC code: MMs01554401
Type: Neutral
Formula: C22H24N2O5
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O
InChI:   InChI=1/C22H24N2O5/c1-13-9-17(15(3)24(13)14(2)11-28-4)20(25)12-29-22(27)18-10-21(26)23-19-8-6-5-7-16(18)19/h5-10,14H,11-12H2,1-4H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.16606  SlogP: 3.16944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329856  Sterimol/B1: 2.23131  Sterimol/B2: 4.03555  Sterimol/B3: 4.13669
  Sterimol/B4: 7.86661  Sterimol/L: 19.8776 
 
 Surface and Volume Properties
  Accessible surface: 680.31  Positive charged surface: 431.399  Negative charged surface: 248.912  Volume: 378.125
  Hydrophobic surface: 516.028  Hydrophilic surface: 164.282
 
 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.