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ASINEX-ZINC00860912

 MMsINC code: MMs00197184
Type: Tautomer
Formula: C23H18N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-29-18-11-5-9-16(13-18)20-19(21(26)15-7-3-2-4-8-15)22(27)23(28)25(20)17-10-6-12-24-14-17/h2-14,20,26H,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.4787  SlogP: 3.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217334  Sterimol/B1: 2.17546  Sterimol/B2: 4.45747  Sterimol/B3: 5.15827
  Sterimol/B4: 9.67852  Sterimol/L: 14.5293 
 
 Surface and Volume Properties
  Accessible surface: 591.661  Positive charged surface: 375.888  Negative charged surface: 215.773  Volume: 357.875
  Hydrophobic surface: 456.409  Hydrophilic surface: 135.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00197181
ASINEX-ZINC00860912