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ENAMINE-ZINC03550820

 MMsINC code: MMs01503429
Type: Neutral
Formula: C22H21N3O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C22H21N3O5/c1-14-20(15(2)25(24-14)16-9-5-4-6-10-16)22(28)30-13-19(26)23-18-12-8-7-11-17(18)21(27)29-3/h4-12H,13H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.92546  SlogP: 3.07124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580234  Sterimol/B1: 2.17877  Sterimol/B2: 2.24129  Sterimol/B3: 6.23104
  Sterimol/B4: 8.54069  Sterimol/L: 20.9336 
 
 Surface and Volume Properties
  Accessible surface: 713.165  Positive charged surface: 437.036  Negative charged surface: 276.129  Volume: 381.125
  Hydrophobic surface: 597.445  Hydrophilic surface: 115.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.