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CHEMBRIDGE-ZINC01196489

 MMsINC code: MMs00685697
Type: Neutral
Formula: C26H22N4O2
SMILES:   OCc1cn(nc1-c1ccc(cc1)-c1nn(cc1CO)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H22N4O2/c31-17-21-15-29(23-7-3-1-4-8-23)27-25(21)19-11-13-20(14-12-19)26-22(18-32)16-30(28-26)24-9-5-2-6-10-24/h1-16,31-32H,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.488 g/mol  logS: -6.0251  SlogP: 4.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507604  Sterimol/B1: 2.82377  Sterimol/B2: 3.23739  Sterimol/B3: 5.18131
  Sterimol/B4: 7.43427  Sterimol/L: 21.9838 
 
 Surface and Volume Properties
  Accessible surface: 733.195  Positive charged surface: 398.553  Negative charged surface: 334.642  Volume: 414.625
  Hydrophobic surface: 563.602  Hydrophilic surface: 169.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.