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ENAMINE-ZINC03428534

 MMsINC code: MMs01436057
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C20H22N2O5/c1-3-26-17-12-8-7-11-16(17)20(25)21-13-18(23)27-14(2)19(24)22-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,21,25)(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.64041  SlogP: 2.3855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271156  Sterimol/B1: 2.07304  Sterimol/B2: 3.4077  Sterimol/B3: 4.00938
  Sterimol/B4: 8.41925  Sterimol/L: 20.7483 
 
 Surface and Volume Properties
  Accessible surface: 682.029  Positive charged surface: 423.011  Negative charged surface: 259.018  Volume: 355
  Hydrophobic surface: 525.614  Hydrophilic surface: 156.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.