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ASINEX-ZINC04537081

 MMsINC code: MMs00349833
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C21H22N2O5/c1-27-11-5-10-23-18(15-7-4-9-22-13-15)17(20(25)21(23)26)19(24)14-6-3-8-16(12-14)28-2/h3-4,6-9,12-13,18,25H,5,10-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -2.99925  SlogP: 2.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102416  Sterimol/B1: 3.24999  Sterimol/B2: 4.89948  Sterimol/B3: 5.32068
  Sterimol/B4: 6.03293  Sterimol/L: 19.1526 
 
 Surface and Volume Properties
  Accessible surface: 652.332  Positive charged surface: 463.554  Negative charged surface: 188.779  Volume: 362.125
  Hydrophobic surface: 509.095  Hydrophilic surface: 143.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00349834
ASINEX-ZINC04537081


MMs00349836
ASINEX-ZINC04537081


MMs00349835
ASINEX-ZINC04537081