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MMsINC code: MMs00096233

Type: Tautomer
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1C)cccc2

InChI:

InChI=1/C16H16N2/c1-13-17-15-9-5-6-10-16(15)18(13)12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8259 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.49586	SlogP: 3.27289	Reactive groups: 0

Topological Properties
Globularity: 0.0291273	Sterimol/B1: 2.24993	Sterimol/B2: 2.5114	Sterimol/B3: 3.08651
Sterimol/B4: 8.15497	Sterimol/L: 14.6885

Surface and Volume Properties
Accessible surface: 485.508	Positive charged surface: 297.2	Negative charged surface: 188.308	Volume: 253.75
Hydrophobic surface: 433.499	Hydrophilic surface: 52.009

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

search links for this molecule:

Parent related molecule:

MMs00096231
ASINEX-ZINC00237690