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NCID-ZINC04523167

 MMsINC code: MMs02389674
Type: Neutral
Formula: C27H23N5O3
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(C)c(N)cc3C)cc2)cc1C(O)=O
InChI:   InChI=1/C27H23N5O3/c1-16-14-25(17(2)13-24(16)28)32-30-21-9-5-19(6-10-21)18-3-7-20(8-4-18)29-31-22-11-12-26(33)23(15-22)27(34)35/h3-15,33H,28H2,1-2H3,(H,34,35)/b31-29+,32-30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.513 g/mol  logS: -7.24613  SlogP: 7.78724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012827  Sterimol/B1: 2.14066  Sterimol/B2: 2.48326  Sterimol/B3: 2.51025
  Sterimol/B4: 7.88708  Sterimol/L: 26.1363 
 
 Surface and Volume Properties
  Accessible surface: 798.165  Positive charged surface: 442.807  Negative charged surface: 344.174  Volume: 443.125
  Hydrophobic surface: 614.192  Hydrophilic surface: 183.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389675
NCID-ZINC04523167