MMsINC Database Search


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

MMsINC code: MMs01065370

Type: Ionized
Formula: C₂₀H₂₇N₄OS+

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCC[NH+]1CCCCC1

InChI:

InChI=1/C20H26N4OS/c1-26-20-22-15-17(18(23-20)16-9-4-2-5-10-16)19(25)21-11-8-14-24-12-6-3-7-13-24/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3583 kcal/mol

Physical Properties
Molecular Weight: 371.529 g/mol	logS: -5.28161	SlogP: 2.0542	Reactive groups: 0

Topological Properties
Globularity: 0.0578064	Sterimol/B1: 2.14539	Sterimol/B2: 3.54664	Sterimol/B3: 4.2916
Sterimol/B4: 11.423	Sterimol/L: 17.7526

Surface and Volume Properties
Accessible surface: 684.864	Positive charged surface: 486.231	Negative charged surface: 197.249	Volume: 374.125
Hydrophobic surface: 553.169	Hydrophilic surface: 131.695

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:

MMs01065369
CHEMDIV-ZINC06938209