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IBS-ZINC05516333

 MMsINC code: MMs01954537
Type: Neutral
Formula: C22H22N4
SMILES:   n12ncc(c1N=C(C=C2Nc1ccc(cc1)C(C)C)C)-c1ccccc1
InChI:   InChI=1/C22H22N4/c1-15(2)17-9-11-19(12-10-17)25-21-13-16(3)24-22-20(14-23-26(21)22)18-7-5-4-6-8-18/h4-15,25H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -6.7869  SlogP: 5.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101706  Sterimol/B1: 2.12772  Sterimol/B2: 2.7388  Sterimol/B3: 5.05594
  Sterimol/B4: 8.65969  Sterimol/L: 16.5827 
 
 Surface and Volume Properties
  Accessible surface: 636.91  Positive charged surface: 409.038  Negative charged surface: 227.873  Volume: 352.875
  Hydrophobic surface: 555.919  Hydrophilic surface: 80.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.