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ENAMINE-ZINC05695113

 MMsINC code: MMs01634595
Type: Neutral
Formula: C24H20N6O
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=N\Nc1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C24H20N6O/c1-31-20-13-11-17(12-14-20)23-18(16-30(29-23)19-7-3-2-4-8-19)15-25-28-24-26-21-9-5-6-10-22(21)27-24/h2-16H,1H3,(H2,26,27,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.465 g/mol  logS: -6.62782  SlogP: 4.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133123  Sterimol/B1: 2.34202  Sterimol/B2: 2.55699  Sterimol/B3: 3.44117
  Sterimol/B4: 14.6647  Sterimol/L: 18.0804 
 
 Surface and Volume Properties
  Accessible surface: 732.901  Positive charged surface: 438.76  Negative charged surface: 294.141  Volume: 393.75
  Hydrophobic surface: 588.364  Hydrophilic surface: 144.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.