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MMsINC code: MMs00415194

Type: Ionized
Formula: C₂₃H₂₆N₃OS+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(=O)N1CCCc3c1cccc3)cccc2

InChI:

InChI=1/C23H25N3OS/c27-22(26-13-5-7-17-6-1-3-9-20(17)26)16-25-14-11-18(12-15-25)23-24-19-8-2-4-10-21(19)28-23/h1-4,6,8-10,18H,5,7,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0983 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -4.51336	SlogP: 3.03797	Reactive groups: 0

Topological Properties
Globularity: 0.0297306	Sterimol/B1: 2.7069	Sterimol/B2: 3.16187	Sterimol/B3: 3.45011
Sterimol/B4: 7.35009	Sterimol/L: 20.7144

Surface and Volume Properties
Accessible surface: 676.57	Positive charged surface: 447.76	Negative charged surface: 228.81	Volume: 388.875
Hydrophobic surface: 614.787	Hydrophilic surface: 61.783

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

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Parent related molecule:

MMs00415193
ASINEX-ZINC04966439