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ASINEX-ZINC06677928

 MMsINC code: MMs00442326
Type: Neutral
Formula: C21H22N6O2
SMILES:   O=C(Nc1ccc(cc1)CCC(=O)N1CCCC1)c1cc(ncc1)-n1cnnc1
InChI:   InChI=1/C21H22N6O2/c28-20(26-11-1-2-12-26)8-5-16-3-6-18(7-4-16)25-21(29)17-9-10-22-19(13-17)27-14-23-24-15-27/h3-4,6-7,9-10,13-15H,1-2,5,8,11-12H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -3.26027  SlogP: 2.46957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354942  Sterimol/B1: 2.42019  Sterimol/B2: 3.64543  Sterimol/B3: 5.62381
  Sterimol/B4: 5.90074  Sterimol/L: 22.6641 
 
 Surface and Volume Properties
  Accessible surface: 683.128  Positive charged surface: 467.295  Negative charged surface: 215.833  Volume: 373.5
  Hydrophobic surface: 543.707  Hydrophilic surface: 139.421
 
 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.