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MMsINC code: MMs01979353

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[nH+]1c2c(n(CC=C)c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H16N2/c1-3-12-19-16-7-5-4-6-15(16)18-17(19)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1642 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -5.33001	SlogP: 3.88322	Reactive groups: 0

Topological Properties
Globularity: 0.0693348	Sterimol/B1: 3.1886	Sterimol/B2: 3.2371	Sterimol/B3: 4.80471
Sterimol/B4: 5.99071	Sterimol/L: 14.7259

Surface and Volume Properties
Accessible surface: 504.211	Positive charged surface: 314.98	Negative charged surface: 189.23	Volume: 269.375
Hydrophobic surface: 416.602	Hydrophilic surface: 87.609

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

MMs01979354
IFLAB-ZINC00615633