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ASINEX-ZINC04536688

 MMsINC code: MMs00349766
Type: Tautomer
Formula: C23H20N2O4
SMILES:   o1c(ccc1/C(/O)=C\1/C(N(CCc2ccccc2)C(=O)C/1=O)c1cccnc1)C
InChI:   InChI=1/C23H20N2O4/c1-15-9-10-18(29-15)21(26)19-20(17-8-5-12-24-14-17)25(23(28)22(19)27)13-11-16-6-3-2-4-7-16/h2-10,12,14,20,26H,11,13H2,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.49879  SlogP: 3.74289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189322  Sterimol/B1: 1.99385  Sterimol/B2: 2.45634  Sterimol/B3: 7.51082
  Sterimol/B4: 9.07129  Sterimol/L: 15.8641 
 
 Surface and Volume Properties
  Accessible surface: 634.071  Positive charged surface: 368.154  Negative charged surface: 265.917  Volume: 367.75
  Hydrophobic surface: 505.805  Hydrophilic surface: 128.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00349765
ASINEX-ZINC04536688