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ASINEX-ZINC00237977

 MMsINC code: MMs00096316
Type: Neutral
Formula: C20H20N3+
SMILES:   [nH+]1c2cc(NCc3c4c(ccc3)cccc4)ccc2n(C)c1C
InChI:   InChI=1/C20H19N3/c1-14-22-19-12-17(10-11-20(19)23(14)2)21-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12,21H,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.401 g/mol  logS: -5.10873  SlogP: 4.69172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723489  Sterimol/B1: 2.41759  Sterimol/B2: 3.6693  Sterimol/B3: 4.8775
  Sterimol/B4: 5.81334  Sterimol/L: 16.6682 
 
 Surface and Volume Properties
  Accessible surface: 581.228  Positive charged surface: 381.279  Negative charged surface: 191.185  Volume: 315.75
  Hydrophobic surface: 494.714  Hydrophilic surface: 86.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00096317
ASINEX-ZINC00237977