MMsINC Database Search


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

MMsINC code: MMs03870319

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

S(Cc1ccc(cc1)C(C)(C)C)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H22N2S/c1-12-10-13(2)19-16(18-12)20-11-14-6-8-15(9-7-14)17(3,4)5/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.074 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -6.32514	SlogP: 4.94964	Reactive groups: 0

Topological Properties
Globularity: 0.0524792	Sterimol/B1: 2.03617	Sterimol/B2: 3.61596	Sterimol/B3: 3.6188
Sterimol/B4: 7.197	Sterimol/L: 17.1056

Surface and Volume Properties
Accessible surface: 574.005	Positive charged surface: 362.848	Negative charged surface: 211.157	Volume: 301.625
Hydrophobic surface: 462.749	Hydrophilic surface: 111.256

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.