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ASINEX-ZINC00861984

 MMsINC code: MMs00197599
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C)c1ccccc1NC(=O)C1N(CC(O)C1)C(OCc1ccccc1)=O
InChI:   InChI=1/C20H22N2O5/c1-26-18-10-6-5-9-16(18)21-19(24)17-11-15(23)12-22(17)20(25)27-13-14-7-3-2-4-8-14/h2-10,15,17,23H,11-13H2,1H3,(H,21,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.69672  SlogP: 2.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107359  Sterimol/B1: 2.50491  Sterimol/B2: 3.27426  Sterimol/B3: 7.16
  Sterimol/B4: 7.57177  Sterimol/L: 18.2 
 
 Surface and Volume Properties
  Accessible surface: 669.942  Positive charged surface: 456.554  Negative charged surface: 213.389  Volume: 350.25
  Hydrophobic surface: 552.287  Hydrophilic surface: 117.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.