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ASINEX-ZINC03002757

 MMsINC code: MMs00283171
Type: Neutral
Formula: C19H20N2O4
SMILES:   O1c2c(OCC1C(NC(=O)C(=O)Nc1ccccc1C)C)cccc2
InChI:   InChI=1/C19H20N2O4/c1-12-7-3-4-8-14(12)21-19(23)18(22)20-13(2)17-11-24-15-9-5-6-10-16(15)25-17/h3-10,13,17H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.29116  SlogP: 2.27822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574655  Sterimol/B1: 3.77993  Sterimol/B2: 3.82614  Sterimol/B3: 4.37593
  Sterimol/B4: 6.64745  Sterimol/L: 17.5283 
 
 Surface and Volume Properties
  Accessible surface: 601.909  Positive charged surface: 369.025  Negative charged surface: 232.884  Volume: 322.125
  Hydrophobic surface: 501.845  Hydrophilic surface: 100.064
 
 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.