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IBS-ZINC02222052

 MMsINC code: MMs01807399
Type: Neutral
Formula: C22H28N4O4
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCCOC(C)C)c1N)cccc3
InChI:   InChI=1/C22H28N4O4/c1-14(2)28-12-6-10-26-20(23)18(22(27)30-13-15-7-5-11-29-15)19-21(26)25-17-9-4-3-8-16(17)24-19/h3-4,8-9,14-15H,5-7,10-13,23H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.65413  SlogP: 3.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824049  Sterimol/B1: 2.19247  Sterimol/B2: 2.78542  Sterimol/B3: 5.46538
  Sterimol/B4: 12.5286  Sterimol/L: 18.5987 
 
 Surface and Volume Properties
  Accessible surface: 754.365  Positive charged surface: 532.059  Negative charged surface: 222.306  Volume: 398
  Hydrophobic surface: 577.271  Hydrophilic surface: 177.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.