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IBS-ZINC04295259

 MMsINC code: MMs01882992
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ccccc2)C1
InChI:   InChI=1/C24H23ClN4O/c25-19-6-4-5-17(13-19)18-14-22-21(23(30)15-18)16-26-24(27-22)29-11-9-28(10-12-29)20-7-2-1-3-8-20/h1-8,13,16,18H,9-12,14-15H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -5.64932  SlogP: 4.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393452  Sterimol/B1: 3.56651  Sterimol/B2: 3.79413  Sterimol/B3: 4.47244
  Sterimol/B4: 6.87885  Sterimol/L: 20.543 
 
 Surface and Volume Properties
  Accessible surface: 689.202  Positive charged surface: 424.381  Negative charged surface: 264.822  Volume: 394
  Hydrophobic surface: 604.609  Hydrophilic surface: 84.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.