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ENAMINE-ZINC03500206

 MMsINC code: MMs01476381
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C23H24N2O5/c1-3-4-12-25-21(27)18-11-10-17(13-19(18)22(25)28)23(29)30-14-20(26)24-15(2)16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.62834  SlogP: 3.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289565  Sterimol/B1: 2.61345  Sterimol/B2: 3.00214  Sterimol/B3: 5.0063
  Sterimol/B4: 5.38524  Sterimol/L: 24.3044 
 
 Surface and Volume Properties
  Accessible surface: 733.953  Positive charged surface: 446.705  Negative charged surface: 287.247  Volume: 392.25
  Hydrophobic surface: 533.628  Hydrophilic surface: 200.325
 
 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.