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IBS-ZINC02299516

 MMsINC code: MMs01827152
Type: Neutral
Formula: C27H20N5+
SMILES:   [nH+]1c2cc(Nc3nnc(c4c3cccc4)-c3ccccc3)ccc2n(c1)-c1ccccc1
InChI:   InChI=1/C27H19N5/c1-3-9-19(10-4-1)26-22-13-7-8-14-23(22)27(31-30-26)29-20-15-16-25-24(17-20)28-18-32(25)21-11-5-2-6-12-21/h1-18H,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.492 g/mol  logS: -8.43738  SlogP: 5.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524966  Sterimol/B1: 2.19238  Sterimol/B2: 3.59569  Sterimol/B3: 4.60969
  Sterimol/B4: 9.10331  Sterimol/L: 19.6651 
 
 Surface and Volume Properties
  Accessible surface: 713.294  Positive charged surface: 405.26  Negative charged surface: 297.668  Volume: 413.375
  Hydrophobic surface: 597.478  Hydrophilic surface: 115.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01827153
IBS-ZINC02299516