MMsINC Database Search


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

MMsINC code: MMs00642642

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

S(CCc1ccccc1)c1nnc(n1CC)COc1c2ncccc2ccc1

InChI:

InChI=1/C22H22N4OS/c1-2-26-20(16-27-19-12-6-10-18-11-7-14-23-21(18)19)24-25-22(26)28-15-13-17-8-4-3-5-9-17/h3-12,14H,2,13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9249 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.89575	SlogP: 5.29277	Reactive groups: 0

Topological Properties
Globularity: 0.0481664	Sterimol/B1: 2.02784	Sterimol/B2: 2.62005	Sterimol/B3: 4.83078
Sterimol/B4: 8.84765	Sterimol/L: 20.4532

Surface and Volume Properties
Accessible surface: 698.42	Positive charged surface: 418.68	Negative charged surface: 273.748	Volume: 378.25
Hydrophobic surface: 578.129	Hydrophilic surface: 120.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.