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IBS-ZINC05454816

 MMsINC code: MMs01949759
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C)=CC(CCC)=C2C#N
InChI:   InChI=1/C22H20N4/c1-3-6-16-13-21(24-17-11-9-15(2)10-12-17)26-20-8-5-4-7-19(20)25-22(26)18(16)14-23/h4-5,7-13,24H,3,6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -6.57409  SlogP: 4.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678427  Sterimol/B1: 2.01794  Sterimol/B2: 3.02077  Sterimol/B3: 4.05639
  Sterimol/B4: 13.001  Sterimol/L: 15.5989 
 
 Surface and Volume Properties
  Accessible surface: 634.152  Positive charged surface: 386.253  Negative charged surface: 247.899  Volume: 353.625
  Hydrophobic surface: 491.604  Hydrophilic surface: 142.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01949760
IBS-ZINC05454816