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CHEMBLOCK-ZINC04551032

 MMsINC code: MMs00556396
Type: Neutral
Formula: C24H18N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccccc2C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.417 g/mol  logS: -5.72993  SlogP: 3.23077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745252  Sterimol/B1: 2.64834  Sterimol/B2: 3.95638  Sterimol/B3: 4.02059
  Sterimol/B4: 9.5328  Sterimol/L: 15.7771 
 
 Surface and Volume Properties
  Accessible surface: 648.295  Positive charged surface: 342.76  Negative charged surface: 305.535  Volume: 376.75
  Hydrophobic surface: 495.899  Hydrophilic surface: 152.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00556397
CHEMBLOCK-ZINC04551032