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ASINEX-ZINC00352632

 MMsINC code: MMs00122973
Type: Neutral
Formula: C21H20N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCc1ncccc1)=CC(C(C)C)=C2C#N
InChI:   InChI=1/C21H19N5/c1-14(2)16-11-20(24-13-15-7-5-6-10-23-15)26-19-9-4-3-8-18(19)25-21(26)17(16)12-22/h3-11,14,24H,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.426 g/mol  logS: -4.93899  SlogP: 3.65178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479203  Sterimol/B1: 2.40004  Sterimol/B2: 2.64467  Sterimol/B3: 4.89725
  Sterimol/B4: 10.0912  Sterimol/L: 15.7419 
 
 Surface and Volume Properties
  Accessible surface: 615.65  Positive charged surface: 396.59  Negative charged surface: 219.06  Volume: 345.5
  Hydrophobic surface: 452.484  Hydrophilic surface: 163.166
 
 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


MMs00122974
ASINEX-ZINC00352632