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ENAMINE-ZINC05550448

 MMsINC code: MMs01620948
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C21H22N2O4/c1-2-19(24)14-7-11-16(12-8-14)27-13-20(25)23-18-6-4-3-5-17(18)21(26)22-15-9-10-15/h3-8,11-12,15H,2,9-10,13H2,1H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.64424  SlogP: 3.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150419  Sterimol/B1: 2.57204  Sterimol/B2: 3.39768  Sterimol/B3: 4.06035
  Sterimol/B4: 8.10221  Sterimol/L: 19.4163 
 
 Surface and Volume Properties
  Accessible surface: 676.892  Positive charged surface: 415.94  Negative charged surface: 260.952  Volume: 355.75
  Hydrophobic surface: 505.257  Hydrophilic surface: 171.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.