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ASINEX-ZINC00626377

 MMsINC code: MMs00142685
Type: Tautomer
Formula: C23H22N2O4
SMILES:   O(C)c1cc(ccc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,20-21,24H,10-11H2,1-2H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.17005  SlogP: 3.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090202  Sterimol/B1: 3.02199  Sterimol/B2: 4.54118  Sterimol/B3: 5.19083
  Sterimol/B4: 7.74639  Sterimol/L: 16.2905 
 
 Surface and Volume Properties
  Accessible surface: 638.763  Positive charged surface: 391.293  Negative charged surface: 243.439  Volume: 371
  Hydrophobic surface: 484.382  Hydrophilic surface: 154.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00142684
ASINEX-ZINC00626377