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MMsINC code: MMs03051875

Type: Ionized
Formula: C₁₉H₂₈N₂OS+2

SMILES:

s1cc(cc1C([NH+]1CCC[NH2+]CC1)c1ccccc1OCC)C

InChI:

InChI=1/C19H26N2OS/c1-3-22-17-8-5-4-7-16(17)19(18-13-15(2)14-23-18)21-11-6-9-20-10-12-21/h4-5,7-8,13-14,19-20H,3,6,9-12H2,1-2H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4697 kcal/mol

Physical Properties
Molecular Weight: 332.512 g/mol	logS: -3.43773	SlogP: 1.49212	Reactive groups: 0

Topological Properties
Globularity: 0.32096	Sterimol/B1: 2.15446	Sterimol/B2: 3.56125	Sterimol/B3: 8.29768
Sterimol/B4: 8.3546	Sterimol/L: 12.9505

Surface and Volume Properties
Accessible surface: 599.097	Positive charged surface: 441.264	Negative charged surface: 157.833	Volume: 348.25
Hydrophobic surface: 515.986	Hydrophilic surface: 83.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03051874
PUBCHEM-ZINC03706667