MMsINC Database Search


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

MMsINC code: MMs00592257

Type: Neutral
Formula: C₁₄H₂₂N₂S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)NC(C)(C)C

InChI:

InChI=1/C14H22N2S/c1-10(2)11-6-8-12(9-7-11)15-13(17)16-14(3,4)5/h6-10H,1-5H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.108 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -5.13082	SlogP: 3.8949	Reactive groups: 0

Topological Properties
Globularity: 0.067256	Sterimol/B1: 2.5295	Sterimol/B2: 3.76475	Sterimol/B3: 3.78981
Sterimol/B4: 4.47726	Sterimol/L: 15.822

Surface and Volume Properties
Accessible surface: 502.549	Positive charged surface: 331.183	Negative charged surface: 171.366	Volume: 264
Hydrophobic surface: 343.748	Hydrophilic surface: 158.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.