MMsINC Database Search


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MMsINC code: MMs01255221

Type: Ionized
Formula: C₂₀H₂₆N₅OS+

SMILES:

s1c2nc(nc(NCCC[NH+]3CCOCC3)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C20H25N5OS/c1-14-15(2)27-20-17(14)19(22-7-4-8-25-9-11-26-12-10-25)23-18(24-20)16-5-3-6-21-13-16/h3,5-6,13H,4,7-12H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5844 kcal/mol

Physical Properties
Molecular Weight: 384.528 g/mol	logS: -4.92852	SlogP: 2.08724	Reactive groups: 0

Topological Properties
Globularity: 0.0242198	Sterimol/B1: 3.06459	Sterimol/B2: 3.33028	Sterimol/B3: 3.41773
Sterimol/B4: 11.2891	Sterimol/L: 17.469

Surface and Volume Properties
Accessible surface: 675.352	Positive charged surface: 497.154	Negative charged surface: 167.928	Volume: 378.25
Hydrophobic surface: 579.41	Hydrophilic surface: 95.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01255220
ENAMINE-ZINC02620813