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ASINEX-ZINC00344326

 MMsINC code: MMs00121578
Type: Neutral
Formula: C22H19N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(ccc1)C)=C1C(CCC1)=C2C#N
InChI:   InChI=1/C22H18N4/c1-14-6-4-7-15(12-14)24-21-17-9-5-8-16(17)18(13-23)22-25-19-10-2-3-11-20(19)26(21)22/h2-4,6-7,10-12,24H,5,8-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.422 g/mol  logS: -5.97378  SlogP: 4.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116082  Sterimol/B1: 2.86717  Sterimol/B2: 3.48468  Sterimol/B3: 4.93497
  Sterimol/B4: 8.83561  Sterimol/L: 15.0636 
 
 Surface and Volume Properties
  Accessible surface: 591.553  Positive charged surface: 377.175  Negative charged surface: 214.378  Volume: 341.25
  Hydrophobic surface: 471.482  Hydrophilic surface: 120.071
 
 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: 0
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Ions/Tautomers related molecules


MMs00121579
ASINEX-ZINC00344326