MMsINC Database Search


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MMsINC code: MMs00405862

Type: Neutral
Formula: C₁₈H₂₄N₄S+2

SMILES:

s1cccc1CNc1[nH+]c2c(n1CC[NH+]1CCCC1)cccc2

InChI:

InChI=1/C18H22N4S/c1-2-8-17-16(7-1)20-18(19-14-15-6-5-13-23-15)22(17)12-11-21-9-3-4-10-21/h1-2,5-8,13H,3-4,9-12,14H2,(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2021 kcal/mol

Physical Properties
Molecular Weight: 328.484 g/mol	logS: -4.07285	SlogP: 2.3405	Reactive groups: 0

Topological Properties
Globularity: 0.086164	Sterimol/B1: 2.56084	Sterimol/B2: 3.39607	Sterimol/B3: 4.06504
Sterimol/B4: 10.8981	Sterimol/L: 14.2907

Surface and Volume Properties
Accessible surface: 612.041	Positive charged surface: 413.773	Negative charged surface: 198.269	Volume: 333.375
Hydrophobic surface: 532.153	Hydrophilic surface: 79.888

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

MMs00405863
ASINEX-ZINC04937211