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ASINEX-ZINC04537099

 MMsINC code: MMs00349856
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1cc(ccc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C22H24N2O5/c1-3-29-17-9-4-7-15(13-17)20(25)18-19(16-8-5-10-23-14-16)24(11-6-12-28-2)22(27)21(18)26/h4-5,7-10,13-14,19,26H,3,6,11-12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.32646  SlogP: 3.1906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834015  Sterimol/B1: 4.30213  Sterimol/B2: 4.37519  Sterimol/B3: 4.48489
  Sterimol/B4: 6.54021  Sterimol/L: 20.252 
 
 Surface and Volume Properties
  Accessible surface: 684.61  Positive charged surface: 479.054  Negative charged surface: 205.557  Volume: 380.125
  Hydrophobic surface: 522.062  Hydrophilic surface: 162.548
 
 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


MMs00349859
ASINEX-ZINC04537099


MMs00349858
ASINEX-ZINC04537099


MMs00349857
ASINEX-ZINC04537099