MMsINC Database Search


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MMsINC code: MMs00165265

Type: Tautomer
Formula: C₂₀H₁₉N₃+2

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1C[n+]1ccccc1)cccc2

InChI:

InChI=1/C20H18N3/c1-3-9-17(10-4-1)15-23-19-12-6-5-11-18(19)21-20(23)16-22-13-7-2-8-14-22/h1-14H,15-16H2/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0031 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -3.6533	SlogP: 3.3723	Reactive groups: 0

Topological Properties
Globularity: 0.179189	Sterimol/B1: 2.33756	Sterimol/B2: 3.47306	Sterimol/B3: 4.30553
Sterimol/B4: 9.9243	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 542.223	Positive charged surface: 353.384	Negative charged surface: 188.84	Volume: 314.125
Hydrophobic surface: 476.754	Hydrophilic surface: 65.469

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

search links for this molecule:

Parent related molecule:

MMs00165264
ASINEX-ZINC00792401