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ASINEX-ZINC03832727

 MMsINC code: MMs00290349
Type: Neutral
Formula: C28H21N4+
SMILES:   [nH+]1c2c(n(c1-c1ccccc1)-c1n(nc(c1)-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C28H20N4/c1-4-12-21(13-5-1)25-20-27(32(30-25)23-16-8-3-9-17-23)31-26-19-11-10-18-24(26)29-28(31)22-14-6-2-7-15-22/h1-20H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.504 g/mol  logS: -9.04407  SlogP: 5.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231571  Sterimol/B1: 3.41619  Sterimol/B2: 5.20515  Sterimol/B3: 6.09499
  Sterimol/B4: 8.78289  Sterimol/L: 15.9058 
 
 Surface and Volume Properties
  Accessible surface: 682.635  Positive charged surface: 383.968  Negative charged surface: 298.666  Volume: 418.875
  Hydrophobic surface: 639.679  Hydrophilic surface: 42.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00290350
ASINEX-ZINC03832727