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IBS-ZINC02318117

 MMsINC code: MMs01831121
Type: Neutral
Formula: C24H18Cl2N4O5
SMILES:   Clc1ccc(OCC(=O)NC(=Nc2oc3c(n2)cccc3)NC(=O)COc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C24H18Cl2N4O5/c25-15-5-9-17(10-6-15)33-13-21(31)28-23(30-24-27-19-3-1-2-4-20(19)35-24)29-22(32)14-34-18-11-7-16(26)8-12-18/h1-12H,13-14H2,(H2,27,28,29,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.337 g/mol  logS: -8.68735  SlogP: 4.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330484  Sterimol/B1: 2.25923  Sterimol/B2: 2.47785  Sterimol/B3: 2.4909
  Sterimol/B4: 14.611  Sterimol/L: 21.6527 
 
 Surface and Volume Properties
  Accessible surface: 818.742  Positive charged surface: 391.558  Negative charged surface: 427.184  Volume: 433.125
  Hydrophobic surface: 668.096  Hydrophilic surface: 150.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.