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CHEMDIV-ZINC04101344

 MMsINC code: MMs00926158
Type: Neutral
Formula: C24H26N6O4
SMILES:   O1CCN(CC1)c1nc(c2c3n(nc2n1)C(C)=C(CCC(O)=O)C(=N3)C)-c1ccc(OC
)cc1
InChI:   InChI=1/C24H26N6O4/c1-14-18(8-9-19(31)32)15(2)30-23(25-14)20-21(16-4-6-17(33-3)7-5-16)26-24(27-22(20)28-30)29-10-12-34-13-11-29/h4-7H,8-13H2,1-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.51 g/mol  logS: -5.76626  SlogP: 3.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448423  Sterimol/B1: 2.97516  Sterimol/B2: 4.01142  Sterimol/B3: 6.88673
  Sterimol/B4: 7.75315  Sterimol/L: 18.5673 
 
 Surface and Volume Properties
  Accessible surface: 723.125  Positive charged surface: 499.578  Negative charged surface: 214.663  Volume: 425.5
  Hydrophobic surface: 527.165  Hydrophilic surface: 195.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs00926159
CHEMDIV-ZINC04101344