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CHEMDIV-ZINC00201197

 MMsINC code: MMs00838482
Type: Neutral
Formula: C22H19N4+
SMILES:   [nH+]1c2n(C=CC=C2)c(Nc2ccc(cc2)C)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H18N4/c1-15-9-11-16(12-10-15)24-22-21(25-20-8-4-5-13-26(20)22)18-14-23-19-7-3-2-6-17(18)19/h2-14,23-24H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.422 g/mol  logS: -5.68191  SlogP: 5.00002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119853  Sterimol/B1: 2.39054  Sterimol/B2: 3.09522  Sterimol/B3: 5.35273
  Sterimol/B4: 9.07742  Sterimol/L: 16.3528 
 
 Surface and Volume Properties
  Accessible surface: 605.772  Positive charged surface: 367.618  Negative charged surface: 233.122  Volume: 344.25
  Hydrophobic surface: 515.646  Hydrophilic surface: 90.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00838483
CHEMDIV-ZINC00201197