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ASINEX-ZINC00916917

 MMsINC code: MMs00218936
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.058 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: 0.300576  Sterimol/B1: 2.65095  Sterimol/B2: 4.68275  Sterimol/B3: 6.86914
  Sterimol/B4: 7.73623  Sterimol/L: 15.5464 
 
 Surface and Volume Properties
  Accessible surface: 617.639  Positive charged surface: 390.59  Negative charged surface: 227.049  Volume: 375.375
  Hydrophobic surface: 495.112  Hydrophilic surface: 122.527
 
 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:


MMs00218934
ASINEX-ZINC00916917