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ENAMINE-ZINC05072700

 MMsINC code: MMs01583808
Type: Neutral
Formula: C26H23N6+
SMILES:   [nH+]1c2c([nH]c1-c1c(n[nH]c1-c1cc3nc(n(c3cc1)CC)C)-c1ccccc1)
cccc2
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.512 g/mol  logS: -8.32546  SlogP: 5.65052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610501  Sterimol/B1: 3.04524  Sterimol/B2: 4.4432  Sterimol/B3: 5.53484
  Sterimol/B4: 6.97839  Sterimol/L: 18.2608 
 
 Surface and Volume Properties
  Accessible surface: 714.89  Positive charged surface: 443.746  Negative charged surface: 271.144  Volume: 415.625
  Hydrophobic surface: 579.023  Hydrophilic surface: 135.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01583809
ENAMINE-ZINC05072700