MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01404346

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

s1c2ncnc(N3CCN(CC3)CCO)c2cc1-c1ccccc1

InChI:

InChI=1/C18H20N4OS/c23-11-10-21-6-8-22(9-7-21)17-15-12-16(14-4-2-1-3-5-14)24-18(15)20-13-19-17/h1-5,12-13,23H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.021 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.03071	SlogP: 2.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0492527	Sterimol/B1: 2.65997	Sterimol/B2: 3.34122	Sterimol/B3: 4.04239
Sterimol/B4: 9.39678	Sterimol/L: 15.6708

Surface and Volume Properties
Accessible surface: 585.3	Positive charged surface: 395.561	Negative charged surface: 185.26	Volume: 322.375
Hydrophobic surface: 451.039	Hydrophilic surface: 134.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01404347
ENAMINE-ZINC03376444