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CHEMDIV-ZINC06745424

 MMsINC code: MMs01008921
Type: Neutral
Formula: C22H20N3+
SMILES:   [nH+]1c(c([nH]c1-c1cccnc1)-c1ccccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H19N3/c1-15-10-11-18(13-16(15)2)21-20(17-7-4-3-5-8-17)24-22(25-21)19-9-6-12-23-14-19/h3-14H,1-2H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.423 g/mol  logS: -7.13043  SlogP: 4.84164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734115  Sterimol/B1: 2.70562  Sterimol/B2: 3.69173  Sterimol/B3: 4.34735
  Sterimol/B4: 9.17689  Sterimol/L: 16.1228 
 
 Surface and Volume Properties
  Accessible surface: 606.141  Positive charged surface: 397.597  Negative charged surface: 208.545  Volume: 339.5
  Hydrophobic surface: 545.215  Hydrophilic surface: 60.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules


MMs01008922
CHEMDIV-ZINC06745424