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ENAMINE-ZINC03372020

 MMsINC code: MMs01402425
Type: Neutral
Formula: C22H20N2O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)N1CCCC1)=O
InChI:   InChI=1/C22H20N2O5/c25-19(23-10-4-5-11-23)14-29-22(28)16-8-9-17-18(12-16)21(27)24(20(17)26)13-15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -4.70332  SlogP: 2.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391766  Sterimol/B1: 2.37266  Sterimol/B2: 3.42825  Sterimol/B3: 5.63321
  Sterimol/B4: 5.82129  Sterimol/L: 20.6731 
 
 Surface and Volume Properties
  Accessible surface: 675.381  Positive charged surface: 419.915  Negative charged surface: 255.466  Volume: 361.875
  Hydrophobic surface: 523.507  Hydrophilic surface: 151.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.