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ENAMINE-ZINC00941627

 MMsINC code: MMs01236143
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(C(C(OCC(=O)Nc2ccccc2C(C)C)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H22N2O5/c1-13(2)15-8-6-7-11-18(15)23-19(25)12-29-22(28)14(3)24-20(26)16-9-4-5-10-17(16)21(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.85745  SlogP: 2.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03827  Sterimol/B1: 2.43539  Sterimol/B2: 2.56997  Sterimol/B3: 5.01081
  Sterimol/B4: 7.44856  Sterimol/L: 19.9854 
 
 Surface and Volume Properties
  Accessible surface: 683.291  Positive charged surface: 400.952  Negative charged surface: 282.338  Volume: 370.875
  Hydrophobic surface: 498.188  Hydrophilic surface: 185.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.