MMsINC Database Search


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MMsINC code: MMs00441727

Type: Ionized
Formula: C₁₆H₂₃N₄+

SMILES:

[NH+]1(CCCCC1)CCN1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C16H22N4/c1-4-8-18(9-5-1)10-11-19-12-13-20-15-7-3-2-6-14(15)17-16(19)20/h2-3,6-7H,1,4-5,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2943 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.00423	SlogP: 1.1915	Reactive groups: 0

Topological Properties
Globularity: 0.065138	Sterimol/B1: 2.46776	Sterimol/B2: 3.55214	Sterimol/B3: 3.87513
Sterimol/B4: 7.52418	Sterimol/L: 16.2824

Surface and Volume Properties
Accessible surface: 533.816	Positive charged surface: 423.582	Negative charged surface: 110.233	Volume: 286.25
Hydrophobic surface: 478.06	Hydrophilic surface: 55.756

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:

Parent related molecule:

MMs00441725
ASINEX-ZINC06494059