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MMsINC code: MMs01799531

Type: Ionized
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

s1c2CCCCCc2c2c1N(CC[NH+](C)C)C(=O)N(C2=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H27N3O3S/c1-23(2)13-14-24-21-19(17-7-5-4-6-8-18(17)29-21)20(26)25(22(24)27)15-9-11-16(28-3)12-10-15/h9-12H,4-8,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6943 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -5.0427	SlogP: 2.75684	Reactive groups: 0

Topological Properties
Globularity: 0.0663006	Sterimol/B1: 2.35068	Sterimol/B2: 2.46608	Sterimol/B3: 4.69762
Sterimol/B4: 12.4548	Sterimol/L: 17.0087

Surface and Volume Properties
Accessible surface: 684.788	Positive charged surface: 540.294	Negative charged surface: 144.493	Volume: 401.125
Hydrophobic surface: 583.56	Hydrophilic surface: 101.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01799530
IBS-ZINC02198016