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IBS-ZINC05575739

 MMsINC code: MMs01956689
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1cc2c(nc3n(nc(NC(=O)c4cc(ccc4)C)c3c2)CCCC)cc1
InChI:   InChI=1/C23H24N4O2/c1-4-5-11-27-22-19(14-17-13-18(29-3)9-10-20(17)24-22)21(26-27)25-23(28)16-8-6-7-15(2)12-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.23696  SlogP: 5.22032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241447  Sterimol/B1: 2.09092  Sterimol/B2: 2.49611  Sterimol/B3: 4.37693
  Sterimol/B4: 12.9237  Sterimol/L: 18.8432 
 
 Surface and Volume Properties
  Accessible surface: 707.987  Positive charged surface: 471.792  Negative charged surface: 226.018  Volume: 381.875
  Hydrophobic surface: 606.714  Hydrophilic surface: 101.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.