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PUBCHEM-ZINC00253255

 MMsINC code: MMs02645836
Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(Nc1ccccc1)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H22N4O/c1-20(2,3)17-14-18(24(23-17)16-12-8-5-9-13-16)22-19(25)21-15-10-6-4-7-11-15/h4-14H,1-3H3,(H2,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.63592  SlogP: 4.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584617  Sterimol/B1: 2.24768  Sterimol/B2: 2.67381  Sterimol/B3: 4.9
  Sterimol/B4: 10.8109  Sterimol/L: 15.1591 
 
 Surface and Volume Properties
  Accessible surface: 618.983  Positive charged surface: 363.434  Negative charged surface: 255.549  Volume: 337.375
  Hydrophobic surface: 519.777  Hydrophilic surface: 99.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.