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ENAMINE-ZINC03357766

 MMsINC code: MMs01393902
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H22N2O4/c1-14-22(17-10-6-7-11-18(17)23-14)20(26)13-28-21(27)12-19(24-15(2)25)16-8-4-3-5-9-16/h3-11,19,23H,12-13H2,1-2H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.531  SlogP: 3.56522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747961  Sterimol/B1: 2.13416  Sterimol/B2: 3.43239  Sterimol/B3: 5.21629
  Sterimol/B4: 8.2447  Sterimol/L: 19.1241 
 
 Surface and Volume Properties
  Accessible surface: 687.796  Positive charged surface: 391.653  Negative charged surface: 291.592  Volume: 366.25
  Hydrophobic surface: 563.354  Hydrophilic surface: 124.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.