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MMsINC code: MMs02283887

Type: Ionized
Formula: C₂₂H₂₈N₃O₂S+

SMILES:

s1cccc1C(=O)CCC[NH+]1CCC2(N(CN(C)C2=O)c2ccccc2)CC1

InChI:

InChI=1/C22H27N3O2S/c1-23-17-25(18-7-3-2-4-8-18)22(21(23)27)11-14-24(15-12-22)13-5-9-19(26)20-10-6-16-28-20/h2-4,6-8,10,16H,5,9,11-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0437 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.6487	SlogP: 2.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0440831	Sterimol/B1: 2.34866	Sterimol/B2: 2.93995	Sterimol/B3: 4.62204
Sterimol/B4: 10.1299	Sterimol/L: 19.6478

Surface and Volume Properties
Accessible surface: 684.183	Positive charged surface: 448.266	Negative charged surface: 235.917	Volume: 395
Hydrophobic surface: 606.639	Hydrophilic surface: 77.544

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:

MMs02283886
NCID-ZINC01641846