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ENAMINE-ZINC00941607

MMsINC code: MMs01236129

Type: Neutral
Formula: C21H20N2O5
SMILES:   O=C1N(C(C(OCC(=O)Nc2ccc(cc2)CC)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H20N2O5/c1-3-14-8-10-15(11-9-14)22-18(24)12-28-21(27)13(2)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -5.65568  SlogP: 2.41537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300175  Sterimol/B1: 2.41418  Sterimol/B2: 3.74299  Sterimol/B3: 4.64261
  Sterimol/B4: 5.00906  Sterimol/L: 22.3958 
 
 Surface and Volume Properties
  Accessible surface: 674.138  Positive charged surface: 399.839  Negative charged surface: 274.299  Volume: 354.375
  Hydrophobic surface: 488.478  Hydrophilic surface: 185.66
 
 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.