MMsINC Database Search


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

MMsINC code: MMs01360311

Type: Ionized
Formula: C₂₀H₂₄N₃OS+

SMILES:

s1c2c(nc1CCC(=O)NCC([NH+](C)C)c1ccccc1)cccc2

InChI:

InChI=1/C20H23N3OS/c1-23(2)17(15-8-4-3-5-9-15)14-21-19(24)12-13-20-22-16-10-6-7-11-18(16)25-20/h3-11,17H,12-14H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1574 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.63273	SlogP: 2.32637	Reactive groups: 0

Topological Properties
Globularity: 0.0553429	Sterimol/B1: 2.3048	Sterimol/B2: 3.79969	Sterimol/B3: 4.49223
Sterimol/B4: 5.80571	Sterimol/L: 20.7698

Surface and Volume Properties
Accessible surface: 643.946	Positive charged surface: 421.029	Negative charged surface: 222.917	Volume: 359.125
Hydrophobic surface: 540.819	Hydrophilic surface: 103.127

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

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:

MMs01360310
ENAMINE-ZINC03304475