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IBS-ZINC02340313

 MMsINC code: MMs01837103
Type: Neutral
Formula: C22H30N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCOCC)c3oc1nc2CCC
InChI:   InChI=1/C22H30N4O3/c1-5-8-16-15-12-28-22(3,4)11-14(15)17-18-19(29-21(17)26-16)20(25-13-24-18)23-9-7-10-27-6-2/h13H,5-12H2,1-4H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -5.81912  SlogP: 4.67964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214125  Sterimol/B1: 2.27579  Sterimol/B2: 3.15654  Sterimol/B3: 3.32187
  Sterimol/B4: 10.2286  Sterimol/L: 20.7774 
 
 Surface and Volume Properties
  Accessible surface: 725.759  Positive charged surface: 567.263  Negative charged surface: 153.324  Volume: 395.375
  Hydrophobic surface: 497.998  Hydrophilic surface: 227.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.