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ASINEX-ZINC04093143

 MMsINC code: MMs00302794
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-16-6-4-5-15(13-16)19(24)17-18(14-7-9-22-10-8-14)23(11-12-27-2)21(26)20(17)25/h4-10,13,17-18H,3,11-12H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.02303  SlogP: 2.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962539  Sterimol/B1: 3.4433  Sterimol/B2: 5.2266  Sterimol/B3: 5.69733
  Sterimol/B4: 7.45402  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 657.318  Positive charged surface: 458.918  Negative charged surface: 198.399  Volume: 362.125
  Hydrophobic surface: 518.894  Hydrophilic surface: 138.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00302795
ASINEX-ZINC04093143


MMs00302796
ASINEX-ZINC04093143


MMs00302797
ASINEX-ZINC04093143