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ENAMINE-ZINC05072700

 MMsINC code: MMs01583809
Type: Tautomer
Formula: C26H22N6
SMILES:   [nH]1c2c(nc1-c1c(n[nH]c1-c1cc3nc(n(c3cc1)CC)C)-c1ccccc1)cccc
2
InChI:   InChI=1/C26H22N6/c1-3-32-16(2)27-21-15-18(13-14-22(21)32)25-23(24(30-31-25)17-9-5-4-6-10-17)26-28-19-11-7-8-12-20(19)29-26/h4-15H,3H2,1-2H3,(H,28,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.504 g/mol  logS: -8.34985  SlogP: 6.23142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434924  Sterimol/B1: 3.21433  Sterimol/B2: 4.02865  Sterimol/B3: 5.3736
  Sterimol/B4: 7.22532  Sterimol/L: 18.0812 
 
 Surface and Volume Properties
  Accessible surface: 686.616  Positive charged surface: 402.984  Negative charged surface: 283.633  Volume: 407.375
  Hydrophobic surface: 567.92  Hydrophilic surface: 118.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01583808
ENAMINE-ZINC05072700