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ENAMINE-ZINC03490143

 MMsINC code: MMs01470826
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C(C(=O)NC(=O)N)C)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3O5/c1-13(18(25)23-20(21)27)28-17(24)12-16(14-8-4-2-5-9-14)22-19(26)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,22,26)(H3,21,23,25,27)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.4233  SlogP: 1.7699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105091  Sterimol/B1: 2.20594  Sterimol/B2: 4.55277  Sterimol/B3: 5.94757
  Sterimol/B4: 9.03647  Sterimol/L: 16.9163 
 
 Surface and Volume Properties
  Accessible surface: 677.152  Positive charged surface: 390.245  Negative charged surface: 286.907  Volume: 356.375
  Hydrophobic surface: 450.877  Hydrophilic surface: 226.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.