MMsINC Database Search


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

MMsINC code: MMs01749166

Type: Neutral
Formula: C₁₆H₂₂N₃OS+

SMILES:

S(C)c1[n+](C)c(N)c(cn1)Cc1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H21N3OS/c1-11(2)20-14-7-5-12(6-8-14)9-13-10-18-16(21-4)19(3)15(13)17/h5-8,10-11,17H,9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.559 kcal/mol

Physical Properties
Molecular Weight: 304.438 g/mol	logS: -4.32037	SlogP: 2.94737	Reactive groups: 0

Topological Properties
Globularity: 0.117281	Sterimol/B1: 3.76948	Sterimol/B2: 4.53385	Sterimol/B3: 4.85534
Sterimol/B4: 5.03366	Sterimol/L: 15.3519

Surface and Volume Properties
Accessible surface: 558.552	Positive charged surface: 392.536	Negative charged surface: 166.016	Volume: 305.375
Hydrophobic surface: 411.512	Hydrophilic surface: 147.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.