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IBS-ZINC02400224

 MMsINC code: MMs01851608
Type: Neutral
Formula: C28H20N6O3
SMILES:   O=C1N(C(=Nc2n(\N=C/c3ccc(cc3)C(OC)=O)c3nc4c(nc3c12)cccc4)C)c
1ccccc1
InChI:   InChI=1/C28H20N6O3/c1-17-30-25-23(27(35)33(17)20-8-4-3-5-9-20)24-26(32-22-11-7-6-10-21(22)31-24)34(25)29-16-18-12-14-19(15-13-18)28(36)37-2/h3-16H,1-2H3/b29-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.507 g/mol  logS: -7.77834  SlogP: 4.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224612  Sterimol/B1: 3.82817  Sterimol/B2: 5.38392  Sterimol/B3: 6.73758
  Sterimol/B4: 7.89167  Sterimol/L: 16.704 
 
 Surface and Volume Properties
  Accessible surface: 761.49  Positive charged surface: 456.031  Negative charged surface: 305.459  Volume: 446.875
  Hydrophobic surface: 611.315  Hydrophilic surface: 150.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.