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CHEMSTAR-ZINC04113472

 MMsINC code: MMs01106103
Type: Neutral
Formula: C24H18ClN3O4
SMILES:   Clc1cc(O)ccc1N=Nc1cc(C(=O)Nc2ccc(OC)cc2)c(O)c2c1cccc2
InChI:   InChI=1/C24H18ClN3O4/c1-32-16-9-6-14(7-10-16)26-24(31)19-13-22(17-4-2-3-5-18(17)23(19)30)28-27-21-11-8-15(29)12-20(21)25/h2-13,29-30H,1H3,(H,26,31)/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.878 g/mol  logS: -7.18632  SlogP: 6.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134833  Sterimol/B1: 2.52863  Sterimol/B2: 3.57127  Sterimol/B3: 5.58311
  Sterimol/B4: 9.02909  Sterimol/L: 19.2745 
 
 Surface and Volume Properties
  Accessible surface: 707.535  Positive charged surface: 388.034  Negative charged surface: 308.42  Volume: 398.75
  Hydrophobic surface: 585.132  Hydrophilic surface: 122.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.