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CHEMDIV-ZINC00208710

 MMsINC code: MMs00839974
Type: Neutral
Formula: C22H22N4
SMILES:   n12nc(cc1N=CC(c1ccccc1)=C2N)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H22N4/c1-22(2,3)17-11-9-16(10-12-17)19-13-20-24-14-18(21(23)26(20)25-19)15-7-5-4-6-8-15/h4-14H,23H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -6.84281  SlogP: 4.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282864  Sterimol/B1: 2.43368  Sterimol/B2: 2.44852  Sterimol/B3: 4.75457
  Sterimol/B4: 5.59553  Sterimol/L: 20.004 
 
 Surface and Volume Properties
  Accessible surface: 621.308  Positive charged surface: 378.967  Negative charged surface: 242.342  Volume: 350.625
  Hydrophobic surface: 473.05  Hydrophilic surface: 148.258
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.