MMsINC Database Search


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

MMsINC code: MMs02482964

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(NC12CCCN(C2)Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C16H22N2O2S/c1-20-15(19)14-11-21-16(17-14)8-5-9-18(12-16)10-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3135 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.1805	SlogP: 2.1231	Reactive groups: 0

Topological Properties
Globularity: 0.10789	Sterimol/B1: 2.67701	Sterimol/B2: 3.49351	Sterimol/B3: 4.29278
Sterimol/B4: 7.3936	Sterimol/L: 15.6243

Surface and Volume Properties
Accessible surface: 554.226	Positive charged surface: 391.461	Negative charged surface: 162.765	Volume: 300.625
Hydrophobic surface: 466.293	Hydrophilic surface: 87.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02482965
NCID-ZINC05648446