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CHEMBRIDGE-ZINC00679448

 MMsINC code: MMs00639948
Type: Neutral
Formula: C23H20N6O4
SMILES:   o1c2c(nc1-c1cccc(NC(=O)Cn3c4N(C)C(=O)N(C)C(=O)c4nc3)c1C)cccc
2
InChI:   InChI=1/C23H20N6O4/c1-13-14(20-26-16-8-4-5-10-17(16)33-20)7-6-9-15(13)25-18(30)11-29-12-24-19-21(29)27(2)23(32)28(3)22(19)31/h4-10,12H,11H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.451 g/mol  logS: -6.1609  SlogP: 3.54662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737177  Sterimol/B1: 2.4305  Sterimol/B2: 4.47223  Sterimol/B3: 5.71902
  Sterimol/B4: 6.64181  Sterimol/L: 20.2182 
 
 Surface and Volume Properties
  Accessible surface: 700.511  Positive charged surface: 449.836  Negative charged surface: 250.676  Volume: 399.625
  Hydrophobic surface: 547.817  Hydrophilic surface: 152.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.