MMsINC Database Search


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MMsINC code: MMs00269223

Type: Ionized
Formula: C₁₄H₂₂N₄+2

SMILES:

[nH+]1c2c(n(C)c1CN1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C14H20N4/c1-16-7-9-18(10-8-16)11-14-15-12-5-3-4-6-13(12)17(14)2/h3-6H,7-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2604 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -1.39981	SlogP: -0.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0646048	Sterimol/B1: 2.12958	Sterimol/B2: 2.99664	Sterimol/B3: 3.95855
Sterimol/B4: 7.13653	Sterimol/L: 15.605

Surface and Volume Properties
Accessible surface: 497.346	Positive charged surface: 424.815	Negative charged surface: 72.5306	Volume: 265
Hydrophobic surface: 394.285	Hydrophilic surface: 103.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00269220
ASINEX-ZINC02331323