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MMsINC code: MMs00415135

Type: Ionized
Formula: C₂₂H₂₆N₃OS+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(=O)Nc1cccc(C)c1C)cccc2

InChI:

InChI=1/C22H25N3OS/c1-15-6-5-8-18(16(15)2)23-21(26)14-25-12-10-17(11-13-25)22-24-19-7-3-4-9-20(19)27-22/h3-9,17H,10-14H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6539 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -4.8681	SlogP: 3.31414	Reactive groups: 0

Topological Properties
Globularity: 0.0267404	Sterimol/B1: 2.85074	Sterimol/B2: 4.27692	Sterimol/B3: 4.44925
Sterimol/B4: 4.97421	Sterimol/L: 22.1051

Surface and Volume Properties
Accessible surface: 678.762	Positive charged surface: 438.913	Negative charged surface: 239.848	Volume: 380.625
Hydrophobic surface: 608.384	Hydrophilic surface: 70.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00415134
ASINEX-ZINC04966377