MMsINC Database Search


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

MMsINC code: MMs01029470

Type: Neutral
Formula: C₁₆H₂₂N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)N1CCC(CC1)C)C

InChI:

InChI=1/C16H22N2OS/c1-12-5-7-18(8-6-12)16(19)13-3-4-15-14(11-13)17(2)9-10-20-15/h3-4,11-12H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.424 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -3.79204	SlogP: 3.1006	Reactive groups: 0

Topological Properties
Globularity: 0.120219	Sterimol/B1: 2.34524	Sterimol/B2: 3.74352	Sterimol/B3: 5.51912
Sterimol/B4: 6.23347	Sterimol/L: 15.2009

Surface and Volume Properties
Accessible surface: 527.051	Positive charged surface: 392.646	Negative charged surface: 134.405	Volume: 287.875
Hydrophobic surface: 424.182	Hydrophilic surface: 102.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.