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MMsINC code: MMs00845242

Type: Neutral
Formula: C₁₄H₁₈N₄+2

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C14H16N4/c1-3-7-15-13(5-1)17-9-11-18(12-10-17)14-6-2-4-8-16-14/h1-8H,9-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2308 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -1.24034	SlogP: 0.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0579662	Sterimol/B1: 2.24853	Sterimol/B2: 2.66684	Sterimol/B3: 3.75939
Sterimol/B4: 4.57492	Sterimol/L: 16.1602

Surface and Volume Properties
Accessible surface: 482.358	Positive charged surface: 377.091	Negative charged surface: 105.268	Volume: 249.125
Hydrophobic surface: 373.165	Hydrophilic surface: 109.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00845243
CHEMDIV-ZINC00240670