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IBS-ZINC01841469

 MMsINC code: MMs01778760
Type: Neutral
Formula: C24H20N4O3
SMILES:   Oc1ccccc1\C=N\N1C(=Nc2c(cccc2)C1=O)CONC(=C)c1ccccc1
InChI:   InChI=1/C24H20N4O3/c1-17(18-9-3-2-4-10-18)27-31-16-23-26-21-13-7-6-12-20(21)24(30)28(23)25-15-19-11-5-8-14-22(19)29/h2-15,27,29H,1,16H2/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.90026  SlogP: 4.1042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375961  Sterimol/B1: 3.60096  Sterimol/B2: 3.9453  Sterimol/B3: 6.21396
  Sterimol/B4: 9.97198  Sterimol/L: 16.4518 
 
 Surface and Volume Properties
  Accessible surface: 713.416  Positive charged surface: 403.608  Negative charged surface: 309.808  Volume: 395.375
  Hydrophobic surface: 580.019  Hydrophilic surface: 133.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.