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MMsINC code: MMs00097310

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[nH+]1c2n(cc1C)-c1c(N2Cc2ccccc2C)cccc1

InChI:

InChI=1/C18H17N3/c1-13-7-3-4-8-15(13)12-21-17-10-6-5-9-16(17)20-11-14(2)19-18(20)21/h3-11H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1619 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -4.9453	SlogP: 3.82634	Reactive groups: 0

Topological Properties
Globularity: 0.0980335	Sterimol/B1: 2.22035	Sterimol/B2: 2.66282	Sterimol/B3: 4.59286
Sterimol/B4: 8.77262	Sterimol/L: 13.9856

Surface and Volume Properties
Accessible surface: 516.766	Positive charged surface: 337.526	Negative charged surface: 179.24	Volume: 288.75
Hydrophobic surface: 463.68	Hydrophilic surface: 53.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00097311
ASINEX-ZINC00241462