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ASINEX-ZINC00916907

 MMsINC code: MMs00218923
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C)c1ncccc1
InChI:   InChI=1/C24H20N2O4/c1-15-6-8-17(9-7-15)22(27)20-21(16-10-12-18(30-2)13-11-16)26(24(29)23(20)28)19-5-3-4-14-25-19/h3-14,21,27H,1-2H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -5.26388  SlogP: 4.12042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101018  Sterimol/B1: 2.7242  Sterimol/B2: 4.94145  Sterimol/B3: 5.56779
  Sterimol/B4: 7.07276  Sterimol/L: 16.9579 
 
 Surface and Volume Properties
  Accessible surface: 650.956  Positive charged surface: 403.457  Negative charged surface: 247.499  Volume: 376.375
  Hydrophobic surface: 553.177  Hydrophilic surface: 97.779
 
 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:


MMs00218920
ASINEX-ZINC00916907