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CHEMBRIDGE-ZINC02919236

 MMsINC code: MMs00741391
Type: Neutral
Formula: C22H19N4+
SMILES:   [nH+]1c2c(n3c1NC(=CC3c1ccccc1C)c1cccnc1)cccc2
InChI:   InChI=1/C22H18N4/c1-15-7-2-3-9-17(15)21-13-19(16-8-6-12-23-14-16)25-22-24-18-10-4-5-11-20(18)26(21)22/h2-14,21H,1H3,(H,24,25)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.422 g/mol  logS: -5.54419  SlogP: 4.31032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177294  Sterimol/B1: 2.07858  Sterimol/B2: 3.0479  Sterimol/B3: 6.80168
  Sterimol/B4: 9.12143  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 589.926  Positive charged surface: 383.08  Negative charged surface: 206.847  Volume: 341.25
  Hydrophobic surface: 503.581  Hydrophilic surface: 86.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs00741392
CHEMBRIDGE-ZINC02919236