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PUBCHEM-ZINC05889293

 MMsINC code: MMs03430867
Type: Neutral
Formula: C24H20N6O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C=1NCCN=
1
InChI:   InChI=1/C24H20N6O/c1-31-17-6-2-14(3-7-17)23-27-18-9-5-16(13-21(18)29-23)24-28-19-8-4-15(12-20(19)30-24)22-25-10-11-26-22/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.465 g/mol  logS: -8.03572  SlogP: 4.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00215075  Sterimol/B1: 2.38119  Sterimol/B2: 2.38723  Sterimol/B3: 2.93261
  Sterimol/B4: 6.79028  Sterimol/L: 24.6988 
 
 Surface and Volume Properties
  Accessible surface: 717.926  Positive charged surface: 488.606  Negative charged surface: 229.32  Volume: 391.25
  Hydrophobic surface: 579.78  Hydrophilic surface: 138.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.