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ASINEX-ZINC00892393

MMsINC code: MMs00210199

Type: Neutral
Formula: C19H18N2O5
SMILES:   Oc1ccccc1NC1CC(=O)N(C1=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H18N2O5/c1-2-26-19(25)12-7-9-13(10-8-12)21-17(23)11-15(18(21)24)20-14-5-3-4-6-16(14)22/h3-10,15,20,22H,2,11H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -3.83684  SlogP: 2.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845327  Sterimol/B1: 2.76342  Sterimol/B2: 3.17781  Sterimol/B3: 5.23828
  Sterimol/B4: 6.4512  Sterimol/L: 18.9101 
 
 Surface and Volume Properties
  Accessible surface: 618.455  Positive charged surface: 372.831  Negative charged surface: 245.624  Volume: 328.5
  Hydrophobic surface: 436.028  Hydrophilic surface: 182.427
 
 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.