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ENAMINE-ZINC05071747

 MMsINC code: MMs01583026
Type: Neutral
Formula: C22H17N4+
SMILES:   [nH+]1c2c(n(c1-c1ccccc1)-c1n[nH]c(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C22H16N4/c1-3-9-16(10-4-1)19-15-21(25-24-19)26-20-14-8-7-13-18(20)23-22(26)17-11-5-2-6-12-17/h1-15H,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.406 g/mol  logS: -7.3262  SlogP: 4.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698962  Sterimol/B1: 3.46429  Sterimol/B2: 3.68097  Sterimol/B3: 6.63989
  Sterimol/B4: 7.01599  Sterimol/L: 15.2809 
 
 Surface and Volume Properties
  Accessible surface: 607.378  Positive charged surface: 350.426  Negative charged surface: 256.951  Volume: 334.875
  Hydrophobic surface: 526.333  Hydrophilic surface: 81.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01583027
ENAMINE-ZINC05071747