MMsINC Database Search


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MMsINC code: MMs00123479

Type: Neutral
Formula: C₁₉H₁₇N₂+

SMILES:

[nH+]1c2c(n(C)c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C19H16N2/c1-21-18-12-5-4-11-17(18)20-19(21)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1755 kcal/mol

Physical Properties
Molecular Weight: 273.359 g/mol	logS: -5.18683	SlogP: 4.09557	Reactive groups: 0

Topological Properties
Globularity: 0.182036	Sterimol/B1: 2.21602	Sterimol/B2: 3.28424	Sterimol/B3: 5.64163
Sterimol/B4: 6.9788	Sterimol/L: 14.0916

Surface and Volume Properties
Accessible surface: 519.371	Positive charged surface: 326.002	Negative charged surface: 185.985	Volume: 285.875
Hydrophobic surface: 472.434	Hydrophilic surface: 46.937

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

MMs00123480
ASINEX-ZINC00355695