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CHEMSTAR-ZINC04083350

 MMsINC code: MMs01100793
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(=O)N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H26N4O2/c1-22(2,3)17-8-10-18(11-9-17)28-13-12-26-15-16(14-24-25-21(23)27)19-6-4-5-7-20(19)26/h4-11,14-15H,12-13H2,1-3H3,(H3,23,25,27)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.76567  SlogP: 4.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762254  Sterimol/B1: 2.99323  Sterimol/B2: 4.86878  Sterimol/B3: 5.32431
  Sterimol/B4: 5.58179  Sterimol/L: 20.2281 
 
 Surface and Volume Properties
  Accessible surface: 695.046  Positive charged surface: 430.395  Negative charged surface: 258.698  Volume: 378.875
  Hydrophobic surface: 462.855  Hydrophilic surface: 232.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.