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MMsINC code: MMs03210690

Type: Ionized
Formula: C₂₃H₃₀N₃OS+

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)C)cc(cc2)C(=O)CC

InChI:

InChI=1/C23H29N3OS/c1-3-21(27)18-9-10-23-20(17-18)26(19-7-4-5-8-22(19)28-23)12-6-11-25-15-13-24(2)14-16-25/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.484 kcal/mol

Physical Properties
Molecular Weight: 396.579 g/mol	logS: -4.37624	SlogP: 3.1024	Reactive groups: 0

Topological Properties
Globularity: 0.0835065	Sterimol/B1: 2.45181	Sterimol/B2: 3.44557	Sterimol/B3: 3.68747
Sterimol/B4: 13.7266	Sterimol/L: 16.0894

Surface and Volume Properties
Accessible surface: 691.855	Positive charged surface: 509.569	Negative charged surface: 182.286	Volume: 406.25
Hydrophobic surface: 580.131	Hydrophilic surface: 111.724

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:

MMs03210689
PUBCHEM-ZINC05138696