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ASINEX-ZINC00045601

 MMsINC code: MMs00063969
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C22H20N4/c1-4-17-15(3)18(13-23)22-25-19-7-5-6-8-20(19)26(22)21(17)24-16-11-9-14(2)10-12-16/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)=62.6786 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: 0.178271  Sterimol/B1: 2.2978  Sterimol/B2: 2.57589  Sterimol/B3: 5.67313
  Sterimol/B4: 9.79465  Sterimol/L: 14.5856 
 
 Surface and Volume Properties
  Accessible surface: 603.316  Positive charged surface: 361.88  Negative charged surface: 241.436  Volume: 353.125
  Hydrophobic surface: 473.294  Hydrophilic surface: 130.022
 
 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


MMs00063970
ASINEX-ZINC00045601