MMsINC Database Search


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

MMsINC code: MMs01374450

Type: Neutral
Formula: C₁₈H₂₀N₄S

SMILES:

s1c2ncnc(N3CCN(CC3)c3cccc(C)c3C)c2cc1

InChI:

InChI=1/C18H20N4S/c1-13-4-3-5-16(14(13)2)21-7-9-22(10-8-21)17-15-6-11-23-18(15)20-12-19-17/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.491 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -5.29632	SlogP: 3.63474	Reactive groups: 0

Topological Properties
Globularity: 0.0948165	Sterimol/B1: 2.69334	Sterimol/B2: 4.21113	Sterimol/B3: 4.57169
Sterimol/B4: 5.23976	Sterimol/L: 16.6623

Surface and Volume Properties
Accessible surface: 558.365	Positive charged surface: 351.022	Negative charged surface: 203.069	Volume: 315.75
Hydrophobic surface: 467.414	Hydrophilic surface: 90.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.