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ASINEX-ZINC00917884

 MMsINC code: MMs00219558
Type: Neutral
Formula: C26H19N5O3
SMILES:   o1c2N=Cn3nc(nc3-c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1)-c1cccnc1
InChI:   InChI=1/C26H19N5O3/c1-32-19-9-5-16(6-10-19)21-22-25-29-24(18-4-3-13-27-14-18)30-31(25)15-28-26(22)34-23(21)17-7-11-20(33-2)12-8-17/h3-15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.47 g/mol  logS: -9.37952  SlogP: 5.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384578  Sterimol/B1: 2.53462  Sterimol/B2: 2.93676  Sterimol/B3: 4.29807
  Sterimol/B4: 11.6728  Sterimol/L: 20.1176 
 
 Surface and Volume Properties
  Accessible surface: 726.81  Positive charged surface: 520.578  Negative charged surface: 206.232  Volume: 419.625
  Hydrophobic surface: 586.369  Hydrophilic surface: 140.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.