MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00165264

Type: Neutral
Formula: C₂₀H₁₈N₃+

SMILES:

[n+]1(ccccc1)Cc1nc2c(n1Cc1ccccc1)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8385 kcal/mol

Physical Properties
Molecular Weight: 300.385 g/mol	logS: -3.67769	SlogP: 3.9532	Reactive groups: 0

Topological Properties
Globularity: 0.146885	Sterimol/B1: 2.69861	Sterimol/B2: 3.0622	Sterimol/B3: 4.50595
Sterimol/B4: 9.58565	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 551.452	Positive charged surface: 324.475	Negative charged surface: 226.977	Volume: 307.5
Hydrophobic surface: 494.749	Hydrophilic surface: 56.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Ions/Tautomers related molecules

MMs00165265
ASINEX-ZINC00792401