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PUBCHEM-ZINC01645017

 MMsINC code: MMs02817559
Type: Neutral
Formula: C20H22N6O2
SMILES:   O(C)c1cc(NC(=O)NCc2ccc(cc2)-c2c(nc(nc2N)N)C)ccc1
InChI:   InChI=1/C20H22N6O2/c1-12-17(18(21)26-19(22)24-12)14-8-6-13(7-9-14)11-23-20(27)25-15-4-3-5-16(10-15)28-2/h3-10H,11H2,1-2H3,(H2,23,25,27)(H4,21,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.436 g/mol  logS: -5.24386  SlogP: 3.21312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205919  Sterimol/B1: 2.05624  Sterimol/B2: 3.25033  Sterimol/B3: 3.81588
  Sterimol/B4: 7.05839  Sterimol/L: 21.7691 
 
 Surface and Volume Properties
  Accessible surface: 679.966  Positive charged surface: 481.223  Negative charged surface: 197.923  Volume: 360
  Hydrophobic surface: 430.302  Hydrophilic surface: 249.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.