MMsINC Database Search


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MMsINC code: MMs00441725

Type: Neutral
Formula: C₁₆H₂₄N₄+2

SMILES:

[nH+]1c2c(n3CCN(c13)CC[NH+]1CCCCC1)cccc2

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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3531 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -2.97984	SlogP: 0.6106	Reactive groups: 0

Topological Properties
Globularity: 0.0578196	Sterimol/B1: 2.82565	Sterimol/B2: 3.8146	Sterimol/B3: 3.90467
Sterimol/B4: 6.32596	Sterimol/L: 16.8644

Surface and Volume Properties
Accessible surface: 536.376	Positive charged surface: 438.213	Negative charged surface: 98.1622	Volume: 287.625
Hydrophobic surface: 456.797	Hydrophilic surface: 79.579

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

MMs00441727
ASINEX-ZINC06494059