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CHEMBLOCK-ZINC03115783

 MMsINC code: MMs00536757
Type: Neutral
Formula: C28H21N3O
SMILES:   Oc1ccc(cc1)\C=N\c1n(nc(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H21N3O/c32-25-18-16-21(17-19-25)20-29-28-26(22-10-4-1-5-11-22)27(23-12-6-2-7-13-23)30-31(28)24-14-8-3-9-15-24/h1-20,32H/b29-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.496 g/mol  logS: -8.2344  SlogP: 6.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924358  Sterimol/B1: 2.55383  Sterimol/B2: 3.4991  Sterimol/B3: 4.42578
  Sterimol/B4: 11.9349  Sterimol/L: 17.7085 
 
 Surface and Volume Properties
  Accessible surface: 714.68  Positive charged surface: 398.171  Negative charged surface: 316.509  Volume: 415.75
  Hydrophobic surface: 647.667  Hydrophilic surface: 67.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.