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ENAMINE-ZINC03371839

 MMsINC code: MMs01402318
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)N(CC)CC)=O
InChI:   InChI=1/C22H22N2O5/c1-3-23(4-2)19(25)14-29-22(28)16-10-11-17-18(12-16)21(27)24(20(17)26)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.80536  SlogP: 2.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405121  Sterimol/B1: 2.70392  Sterimol/B2: 3.80443  Sterimol/B3: 4.26906
  Sterimol/B4: 6.62057  Sterimol/L: 20.0632 
 
 Surface and Volume Properties
  Accessible surface: 681.253  Positive charged surface: 410.527  Negative charged surface: 270.726  Volume: 378
  Hydrophobic surface: 492.758  Hydrophilic surface: 188.495
 
 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.