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ASINEX-ZINC04964460

 MMsINC code: MMs00413908
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(CC(=O)NCCCNc1nc2c(cc1C#N)cc(OC)cc2)c1ccccc1
InChI:   InChI=1/C22H22N4O3/c1-28-19-8-9-20-16(13-19)12-17(14-23)22(26-20)25-11-5-10-24-21(27)15-29-18-6-3-2-4-7-18/h2-4,6-9,12-13H,5,10-11,15H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.70151  SlogP: 3.11228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00380854  Sterimol/B1: 2.05671  Sterimol/B2: 2.37507  Sterimol/B3: 2.37656
  Sterimol/B4: 9.1727  Sterimol/L: 24.7549 
 
 Surface and Volume Properties
  Accessible surface: 730.626  Positive charged surface: 471.654  Negative charged surface: 253.436  Volume: 380.75
  Hydrophobic surface: 553.744  Hydrophilic surface: 176.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.