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PUBCHEM-ZINC05413725

 MMsINC code: MMs03261416
Type: Neutral
Formula: C23H20N6
SMILES:   n1nn(c2c1cccc2)C(n1nnc2c1cccc2)(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C23H20N6/c1-3-16-23(18-14-12-17(2)13-15-18,28-21-10-6-4-8-19(21)24-26-28)29-22-11-7-5-9-20(22)25-27-29/h3-15H,1,16H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.455 g/mol  logS: -5.50018  SlogP: 4.62142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25629  Sterimol/B1: 3.54242  Sterimol/B2: 5.54827  Sterimol/B3: 6.1419
  Sterimol/B4: 6.76465  Sterimol/L: 14.7839 
 
 Surface and Volume Properties
  Accessible surface: 610.13  Positive charged surface: 320.83  Negative charged surface: 289.3  Volume: 368.625
  Hydrophobic surface: 496.772  Hydrophilic surface: 113.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.