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ASINEX-ZINC00187761

 MMsINC code: MMs00088030
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCCc1ccccc1)=CC(C)=C2C#N
InChI:   InChI=1/C21H18N4/c1-15-13-20(23-12-11-16-7-3-2-4-8-16)25-19-10-6-5-9-18(19)24-21(25)17(15)14-22/h2-10,13,23H,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -5.07524  SlogP: 3.39675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473111  Sterimol/B1: 2.05307  Sterimol/B2: 3.63583  Sterimol/B3: 3.90593
  Sterimol/B4: 10.4383  Sterimol/L: 16.66 
 
 Surface and Volume Properties
  Accessible surface: 605.016  Positive charged surface: 361.054  Negative charged surface: 243.963  Volume: 333
  Hydrophobic surface: 477.325  Hydrophilic surface: 127.691
 
 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


MMs00088031
ASINEX-ZINC00187761