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ASINEX-ZINC04632423

 MMsINC code: MMs00356838
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCCOC(C)C)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C23H26N2O5/c1-15(2)30-12-6-11-25-20(17-8-5-10-24-14-17)19(22(27)23(25)28)21(26)16-7-4-9-18(13-16)29-3/h4-5,7-10,13-15,20,27H,6,11-12H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.65367  SlogP: 3.5791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824957  Sterimol/B1: 3.22161  Sterimol/B2: 3.67295  Sterimol/B3: 5.56524
  Sterimol/B4: 7.47949  Sterimol/L: 20.4913 
 
 Surface and Volume Properties
  Accessible surface: 709.168  Positive charged surface: 486.65  Negative charged surface: 222.518  Volume: 398.125
  Hydrophobic surface: 530.357  Hydrophilic surface: 178.811
 
 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


MMs00356839
ASINEX-ZINC04632423


MMs00356840
ASINEX-ZINC04632423


MMs00356841
ASINEX-ZINC04632423