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CHEMDIV-ZINC06728036

 MMsINC code: MMs01002747
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-11-9-18(10-12-19)22(27)20-21(17-7-3-2-4-8-17)26(24(29)23(20)28)15-16-6-5-13-25-14-16/h2-14,21,27H,15H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.42274  SlogP: 4.074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230262  Sterimol/B1: 3.60224  Sterimol/B2: 5.15746  Sterimol/B3: 5.19619
  Sterimol/B4: 6.9941  Sterimol/L: 15.6742 
 
 Surface and Volume Properties
  Accessible surface: 620.401  Positive charged surface: 398.198  Negative charged surface: 222.203  Volume: 377.25
  Hydrophobic surface: 485.082  Hydrophilic surface: 135.319
 
 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:


MMs01002744
CHEMDIV-ZINC06728036