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MMsINC code: MMs02711456

Type: Ionized
Formula: C₂₅H₃₃N₂O₂S+

SMILES:

S1CCN(Cc2cc(OC)ccc12)C(=O)CC[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3762 kcal/mol

Physical Properties
Molecular Weight: 425.617 g/mol	logS: -5.17259	SlogP: 3.32357	Reactive groups: 0

Topological Properties
Globularity: 0.13662	Sterimol/B1: 1.97897	Sterimol/B2: 3.39671	Sterimol/B3: 6.64821
Sterimol/B4: 8.94001	Sterimol/L: 17.7432

Surface and Volume Properties
Accessible surface: 738.083	Positive charged surface: 542.766	Negative charged surface: 195.317	Volume: 437.375
Hydrophobic surface: 639.714	Hydrophilic surface: 98.369

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:

MMs02711455
PUBCHEM-ZINC00600324