MMsINC Database Search


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

MMsINC code: MMs01751689

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCC1)C)-c1ccccc1C

InChI:

InChI=1/C20H23N3OS/c1-13-8-6-7-11-17(13)23-20-16(14(2)22-23)12-18(25-20)19(24)21-15-9-4-3-5-10-15/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3376 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.04777	SlogP: 4.76634	Reactive groups: 0

Topological Properties
Globularity: 0.0478661	Sterimol/B1: 2.30967	Sterimol/B2: 4.69668	Sterimol/B3: 5.74924
Sterimol/B4: 5.94167	Sterimol/L: 17.5128

Surface and Volume Properties
Accessible surface: 632.602	Positive charged surface: 385.547	Negative charged surface: 241.128	Volume: 347.25
Hydrophobic surface: 586.929	Hydrophilic surface: 45.673

Pharmacophoric Properties
Hydrogen bond donors: 1	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.