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ASINEX-ZINC00044923

 MMsINC code: MMs00063787
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C)=CC(C)=C2C#N
InChI:   InChI=1/C20H16N4/c1-13-7-9-15(10-8-13)22-19-11-14(2)16(12-21)20-23-17-5-3-4-6-18(17)24(19)20/h3-11,22H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.54365  SlogP: 3.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461462  Sterimol/B1: 2.77702  Sterimol/B2: 3.9795  Sterimol/B3: 5.78103
  Sterimol/B4: 6.71789  Sterimol/L: 15.2337 
 
 Surface and Volume Properties
  Accessible surface: 572.743  Positive charged surface: 334.568  Negative charged surface: 238.175  Volume: 316.625
  Hydrophobic surface: 450.21  Hydrophilic surface: 122.533
 
 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


MMs00063788
ASINEX-ZINC00044923