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IBS-ZINC02210559

 MMsINC code: MMs01803909
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(N\C(=N\c1nc(cc(n1)C)C)\NCCc1c2c([nH]c1)cccc2)C(C)(C)C
InChI:   InChI=1/C22H28N6O/c1-14-12-15(2)26-21(25-14)28-20(27-19(29)22(3,4)5)23-11-10-16-13-24-18-9-7-6-8-17(16)18/h6-9,12-13,24H,10-11H2,1-5H3,(H2,23,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -4.77359  SlogP: 3.55681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117839  Sterimol/B1: 2.3389  Sterimol/B2: 4.41872  Sterimol/B3: 4.83589
  Sterimol/B4: 11.8887  Sterimol/L: 16.9943 
 
 Surface and Volume Properties
  Accessible surface: 710.264  Positive charged surface: 457.527  Negative charged surface: 247.924  Volume: 397.25
  Hydrophobic surface: 539.112  Hydrophilic surface: 171.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.