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NCID-ZINC05518865

 MMsINC code: MMs02469806
Type: Neutral
Formula: C24H24N10O2
SMILES:   O(C)c1cc(ccc1N=Nc1ccc(nc1N)N)-c1cc(OC)c(N=Nc2ccc(nc2N)N)cc1
InChI:   InChI=1/C24H24N10O2/c1-35-19-11-13(3-5-15(19)31-33-17-7-9-21(25)29-23(17)27)14-4-6-16(20(12-14)36-2)32-34-18-8-10-22(26)30-24(18)28/h3-12H,1-2H3,(H4,25,27,29)(H4,26,28,30)/b33-31+,34-32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.524 g/mol  logS: -5.3099  SlogP: 5.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00128599  Sterimol/B1: 2.37398  Sterimol/B2: 2.37617  Sterimol/B3: 2.42088
  Sterimol/B4: 10.1951  Sterimol/L: 26.0307 
 
 Surface and Volume Properties
  Accessible surface: 811.329  Positive charged surface: 553.792  Negative charged surface: 246.466  Volume: 442.375
  Hydrophobic surface: 493.008  Hydrophilic surface: 318.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.