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MMsINC code: MMs00096574

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[nH+]1c2c(n(CC=C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H14N2/c1-2-12-18-15-11-7-6-10-14(15)17-16(18)13-8-4-3-5-9-13/h2-11H,1,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3693 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -4.85609	SlogP: 3.5748	Reactive groups: 0

Topological Properties
Globularity: 0.128728	Sterimol/B1: 2.097	Sterimol/B2: 2.661	Sterimol/B3: 4.62969
Sterimol/B4: 7.26831	Sterimol/L: 13.7177

Surface and Volume Properties
Accessible surface: 466.925	Positive charged surface: 295.295	Negative charged surface: 171.63	Volume: 250
Hydrophobic surface: 383.863	Hydrophilic surface: 83.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00096575
ASINEX-ZINC00238949