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MMsINC code: MMs00330251

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c(n(C)c1CCc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-18-15-10-6-5-9-14(15)17-16(18)12-11-13-7-3-2-4-8-13/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)=36.9805 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.37042	SlogP: 3.13674	Reactive groups: 0

Topological Properties
Globularity: 0.0217772	Sterimol/B1: 2.08977	Sterimol/B2: 2.51954	Sterimol/B3: 3.05282
Sterimol/B4: 6.64335	Sterimol/L: 16.0186

Surface and Volume Properties
Accessible surface: 485.413	Positive charged surface: 317.622	Negative charged surface: 167.791	Volume: 255
Hydrophobic surface: 425.12	Hydrophilic surface: 60.293

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

MMs00330252
ASINEX-ZINC04385568