MMsINC Database Search


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

MMsINC code: MMs01372205

Type: Ionized
Formula: C₁₆H₂₆N₃O₂S+

SMILES:

S=C(NCC)N1CC[NH+](CC1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C16H25N3O2S/c1-4-17-16(22)19-9-7-18(8-10-19)12-13-11-14(20-2)5-6-15(13)21-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,17,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0131 kcal/mol

Physical Properties
Molecular Weight: 324.469 g/mol	logS: -3.17013	SlogP: 0.5651	Reactive groups: 0

Topological Properties
Globularity: 0.065745	Sterimol/B1: 3.61401	Sterimol/B2: 4.31187	Sterimol/B3: 4.4347
Sterimol/B4: 6.55546	Sterimol/L: 18.1149

Surface and Volume Properties
Accessible surface: 609.396	Positive charged surface: 481.933	Negative charged surface: 127.462	Volume: 331.875
Hydrophobic surface: 489.848	Hydrophilic surface: 119.548

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

Parent related molecule:

MMs01372204
ENAMINE-ZINC03324467