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MMsINC code: MMs00983507

Type: Ionized
Formula: C₂₀H₂₇N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)N(CCC[NH+](CC)CC)C)COc1c-2cccc1

InChI:

InChI=1/C20H26N2O2S/c1-4-22(5-2)12-8-11-21(3)20(23)18-13-15-14-24-17-10-7-6-9-16(17)19(15)25-18/h6-7,9-10,13H,4-5,8,11-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6896 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -4.52934	SlogP: 2.9607	Reactive groups: 0

Topological Properties
Globularity: 0.0575088	Sterimol/B1: 2.15646	Sterimol/B2: 3.51075	Sterimol/B3: 5.23998
Sterimol/B4: 6.68504	Sterimol/L: 19.6402

Surface and Volume Properties
Accessible surface: 661.112	Positive charged surface: 460.698	Negative charged surface: 200.413	Volume: 365.875
Hydrophobic surface: 550.833	Hydrophilic surface: 110.279

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:

MMs00983506
CHEMDIV-ZINC05051263