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CHEMBRIDGE-ZINC04947084

MMsINC code: MMs00812213

Type: Neutral
Formula: C20H24N6
SMILES:   n1c(nc(-n2nc(cc2C)C)cc1N\N=C(\C)/c1ccc(cc1)CC)C
InChI:   InChI=1/C20H24N6/c1-6-17-7-9-18(10-8-17)15(4)23-24-19-12-20(22-16(5)21-19)26-14(3)11-13(2)25-26/h7-12H,6H2,1-5H3,(H,21,22,24)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.454 g/mol  logS: -4.60057  SlogP: 3.98603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153753  Sterimol/B1: 2.12389  Sterimol/B2: 3.76698  Sterimol/B3: 4.55823
  Sterimol/B4: 5.81919  Sterimol/L: 20.5162 
 
 Surface and Volume Properties
  Accessible surface: 672.909  Positive charged surface: 431.842  Negative charged surface: 241.067  Volume: 358.875
  Hydrophobic surface: 571.014  Hydrophilic surface: 101.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.