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ASINEX-ZINC00045600

 MMsINC code: MMs00063967
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(ccc1)C)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C22H20N4/c1-4-17-15(3)18(13-23)22-25-19-10-5-6-11-20(19)26(22)21(17)24-16-9-7-8-14(2)12-16/h5-12,24H,4H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -6.07582  SlogP: 4.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15305  Sterimol/B1: 2.2255  Sterimol/B2: 2.57593  Sterimol/B3: 6.25163
  Sterimol/B4: 10.2295  Sterimol/L: 14.8096 
 
 Surface and Volume Properties
  Accessible surface: 596.593  Positive charged surface: 361.834  Negative charged surface: 234.76  Volume: 351.375
  Hydrophobic surface: 466.756  Hydrophilic surface: 129.837
 
 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


MMs00063968
ASINEX-ZINC00045600