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ASINEX-ZINC04632424

 MMsINC code: MMs00356843
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCCOC(C)C)C(=O)C1=O)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/h4-5,7-10,13-15,19-20H,6,11-12H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.55201  SlogP: 2.9523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848913  Sterimol/B1: 2.85804  Sterimol/B2: 3.03154  Sterimol/B3: 6.65439
  Sterimol/B4: 9.8714  Sterimol/L: 19.4197 
 
 Surface and Volume Properties
  Accessible surface: 717.892  Positive charged surface: 471.266  Negative charged surface: 246.626  Volume: 397.125
  Hydrophobic surface: 548.174  Hydrophilic surface: 169.718
 
 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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Parent related molecule:


MMs00356842
ASINEX-ZINC04632424