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SPECS-ZINC04666812

 MMsINC code: MMs03942934
Type: Neutral
Formula: C26H16N2
SMILES:   n1c2c3c(c4c(c2nc2c1cccc2)cccc4)cccc3-c1ccccc1
InChI:   InChI=1/C26H16N2/c1-2-9-17(10-3-1)18-13-8-14-20-19-11-4-5-12-21(19)25-26(24(18)20)28-23-16-7-6-15-22(23)27-25/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.428 g/mol  logS: -8.6817  SlogP: 6.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394626  Sterimol/B1: 3.28379  Sterimol/B2: 3.29677  Sterimol/B3: 4.3152
  Sterimol/B4: 8.47801  Sterimol/L: 14.6681 
 
 Surface and Volume Properties
  Accessible surface: 573.795  Positive charged surface: 303.344  Negative charged surface: 247.791  Volume: 349
  Hydrophobic surface: 541.147  Hydrophilic surface: 32.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.