MMsINC Database Search


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MMsINC code: MMs01935037

Type: Ionized
Formula: C₂₀H₂₅N₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)CC)C)-c1ccccc1C

InChI:

InChI=1/C20H24N4OS/c1-4-22-9-11-23(12-10-22)19(25)18-13-16-15(3)21-24(20(16)26-18)17-8-6-5-7-14(17)2/h5-8,13H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.146 kcal/mol

Physical Properties
Molecular Weight: 369.513 g/mol	logS: -4.82019	SlogP: 2.06444	Reactive groups: 0

Topological Properties
Globularity: 0.0769866	Sterimol/B1: 2.94476	Sterimol/B2: 4.4784	Sterimol/B3: 5.50121
Sterimol/B4: 7.04061	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 648.474	Positive charged surface: 428.393	Negative charged surface: 214.104	Volume: 365.625
Hydrophobic surface: 565.507	Hydrophilic surface: 82.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01935036
IBS-ZINC05252468