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NANOSIN-ZINC04322751

 MMsINC code: MMs02205936
Type: Neutral
Formula: C24H20N6O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3C
InChI:   InChI=1/C24H20N6O/c1-16-6-5-9-20-21(16)26-23-22(20)28-30-24(27-23)29-25-14-17-10-12-19(13-11-17)31-15-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,26,27,29,30)/b25-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.465 g/mol  logS: -7.35296  SlogP: 5.10592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199561  Sterimol/B1: 2.07754  Sterimol/B2: 2.95009  Sterimol/B3: 4.3261
  Sterimol/B4: 9.69595  Sterimol/L: 21.72 
 
 Surface and Volume Properties
  Accessible surface: 724.218  Positive charged surface: 414.567  Negative charged surface: 304.211  Volume: 392.125
  Hydrophobic surface: 575.997  Hydrophilic surface: 148.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.