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ENAMINE-ZINC03490138

 MMsINC code: MMs01470821
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)NC(=O)NC
InChI:   InChI=1/C20H21N3O5/c1-21-20(27)23-17(24)13-28-18(25)12-16(14-8-4-2-5-9-14)22-19(26)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,22,26)(H2,21,23,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.9901  SlogP: 1.6421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562271  Sterimol/B1: 3.60648  Sterimol/B2: 3.98605  Sterimol/B3: 6.43902
  Sterimol/B4: 7.18221  Sterimol/L: 18.4038 
 
 Surface and Volume Properties
  Accessible surface: 680.647  Positive charged surface: 428.362  Negative charged surface: 252.285  Volume: 358.125
  Hydrophobic surface: 516.615  Hydrophilic surface: 164.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.