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PUBCHEM-ZINC06181980

 MMsINC code: MMs03584873
Type: Neutral
Formula: C22H19N4O2+
SMILES:   O(C)c1ncc(NC(=O)c2c[n+]([nH]c2-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C22H18N4O2/c1-28-20-13-12-17(14-23-20)24-22(27)19-15-26(18-10-6-3-7-11-18)25-21(19)16-8-4-2-5-9-16/h2-15H,1H3,(H,24,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.42 g/mol  logS: -4.98307  SlogP: 3.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237544  Sterimol/B1: 2.73634  Sterimol/B2: 3.3673  Sterimol/B3: 4.22215
  Sterimol/B4: 9.90181  Sterimol/L: 18.8387 
 
 Surface and Volume Properties
  Accessible surface: 658.415  Positive charged surface: 427.238  Negative charged surface: 231.177  Volume: 355
  Hydrophobic surface: 583.291  Hydrophilic surface: 75.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.