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ENAMINE-ZINC02651707

 MMsINC code: MMs01275854
Type: Neutral
Formula: C22H21N3O6
SMILES:   O1c2cc(NC(=O)COC(=O)C(NC(=O)C)Cc3c4c([nH]c3)cccc4)ccc2OC1
InChI:   InChI=1/C22H21N3O6/c1-13(26)24-18(8-14-10-23-17-5-3-2-4-16(14)17)22(28)29-11-21(27)25-15-6-7-19-20(9-15)31-12-30-19/h2-7,9-10,18,23H,8,11-12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.425 g/mol  logS: -4.24944  SlogP: 2.12567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263853  Sterimol/B1: 2.28169  Sterimol/B2: 2.51558  Sterimol/B3: 3.63857
  Sterimol/B4: 10.8405  Sterimol/L: 19.6507 
 
 Surface and Volume Properties
  Accessible surface: 699.254  Positive charged surface: 444.68  Negative charged surface: 250.825  Volume: 381.375
  Hydrophobic surface: 493.259  Hydrophilic surface: 205.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.