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PUBCHEM-ZINC05891437

 MMsINC code: MMs03431863
Type: Neutral
Formula: C22H20N6
SMILES:   n1c(N)c2c(nc1N)ncc(CNC1c3c(-c4c1cccc4)cccc3)c2C
InChI:   InChI=1/C22H20N6/c1-12-13(11-26-21-18(12)20(23)27-22(24)28-21)10-25-19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19/h2-9,11,19,25H,10H2,1H3,(H4,23,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.444 g/mol  logS: -6.9992  SlogP: 3.71912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700656  Sterimol/B1: 2.50564  Sterimol/B2: 4.72405  Sterimol/B3: 4.85096
  Sterimol/B4: 7.20488  Sterimol/L: 16.5713 
 
 Surface and Volume Properties
  Accessible surface: 614.5  Positive charged surface: 373.322  Negative charged surface: 223.502  Volume: 353.625
  Hydrophobic surface: 405.995  Hydrophilic surface: 208.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03431864
PUBCHEM-ZINC05891437