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MMsINC code: MMs00418850

Type: Ionized
Formula: C₂₅H₂₆N₃OS+

SMILES:

s1c2cc(n(c2cc1)C)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25N3OS/c1-26-21-12-17-30-23(21)18-22(26)25(29)28-15-13-27(14-16-28)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,17-18,24H,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4276 kcal/mol

Physical Properties
Molecular Weight: 416.569 g/mol	logS: -4.94254	SlogP: 3.8248	Reactive groups: 0

Topological Properties
Globularity: 0.09966	Sterimol/B1: 2.32788	Sterimol/B2: 3.27967	Sterimol/B3: 5.55349
Sterimol/B4: 8.27115	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 704.755	Positive charged surface: 426.446	Negative charged surface: 278.308	Volume: 419
Hydrophobic surface: 664.173	Hydrophilic surface: 40.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00418849
ASINEX-ZINC04971141