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ASINEX-ZINC00267307

 MMsINC code: MMs00103472
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CC)=CC(C)=C2C#N
InChI:   InChI=1/C21H18N4/c1-3-15-8-10-16(11-9-15)23-20-12-14(2)17(13-22)21-24-18-6-4-5-7-19(18)25(20)21/h4-12,23H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -6.05887  SlogP: 4.23895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493928  Sterimol/B1: 2.46414  Sterimol/B2: 4.74867  Sterimol/B3: 5.42767
  Sterimol/B4: 7.07781  Sterimol/L: 16.2997 
 
 Surface and Volume Properties
  Accessible surface: 603.894  Positive charged surface: 361.931  Negative charged surface: 241.963  Volume: 335.5
  Hydrophobic surface: 458.179  Hydrophilic surface: 145.715
 
 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


MMs00103473
ASINEX-ZINC00267307